Molecule Details

MAK-UNK-212f693e-4 View Submission
CC(=O)N1CCC(Oc2ccsc2)CN1
Molecular Properties
SMILES:
CC(=O)N1CCC(Oc2ccsc2)CN1
MW: 226.08
Fraction sp3: 0.5
HBA: 4
HBD: 1
Rotatable Bonds: 2
TPSA: 41.57
cLogP: 1.25
Covalent Warhead: ✗
Covalent Fragment: ✔️

Filter20_hydrazine

O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

LON-WEI-8f408cad-3

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O=C(CCl)N1CCC(Oc2ccsc2)CN1

MAK-UNK-212f693e-12
0.690

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CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-2
0.571

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NC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-23
0.500

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C=CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-24
0.500

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CCC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-18
0.492

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O=C(Cl)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-21
0.492

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C#CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-22
0.476

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N=CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-25
0.460

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O=C(C=S)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-27
0.460

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O=C(CO)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-31
0.460

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O=NC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-29
0.460

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NC#CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-26
0.455

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CC(=O)N1CCC(Oc2ccsc2)NC1

MAK-UNK-212f693e-3
0.453

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O=C(CCl)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-10
0.453

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O=C(N=S)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-28
0.453

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O=CC(=S)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-30
0.438

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O=C(CCl)N1CCC(Oc2ccsc2)NC1

MAK-UNK-212f693e-11
0.371

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CC(=O)N1CCN(Oc2ccsc2)CC1

MAK-UNK-212f693e-1
0.365

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CC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-14
0.338

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CCC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-19
0.314

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CC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-16
0.303

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CC(=O)N1CCN(C(=O)c2ccsc2)CC1

MAK-UNK-6ca90168-19
0.302

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O=C(CCl)N1CCN(Oc2ccsc2)CC1

MAK-UNK-212f693e-9
0.300

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O=C(Cl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-20
0.290

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CC(=O)C1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-15
0.290

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CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-6435e6c2-3
0.288

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CC(=O)NC(Cc1ccc(OC2CCN(Cc3ccsc3)CC2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-11
0.283

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O=C(CO)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-33
0.278

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O=C(CCl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-13
0.274

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C=CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-1
0.271

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CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-4c6b313a-1
0.269

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CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-6435e6c2-11
0.269

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CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-6435e6c2-10
0.269

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CC(=O)N1CCN(Nc2ccsc2)CC1

MAK-UNK-212f693e-5
0.269

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C=CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-10dfa458-18
0.268

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CCC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-35
0.264

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NS(=O)(=O)c1ccc(N2CCC(COc3ccsc3)CC2)cc1

WAR-XCH-b6889685-19
0.263

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Cc1ccc(COC(=O)CCOC2CCN(Cc3ccsc3)CC2)cc1

MAK-UNK-acefcb18-31
0.256

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)OC1CCN(Cc2ccsc2)CC1

MAK-UNK-a7992eb3-14
0.250

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C=CC(=O)N1CC(Cc2ccsc2)C1

AHN-SAT-02ef6d10-9
0.250

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O=S1(=O)CC(OC2CCN(Cc3ccsc3)CC2)C1

MAK-UNK-a7992eb3-15
0.247

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COc1ccc(NC(=O)[C@@H]2CN(C(=O)CCl)CCN2S(=O)(=O)c2ccsc2)cc1

DAN-MCD-0c04f563-1
0.245

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CC(=O)C1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-17
0.243

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CCC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-7
0.239

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c1ccc(OC2CCN(Cc3ccsc3)CC2)nc1

MAK-UNK-a7992eb3-16
0.237

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-8
0.236

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CC(=O)C(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

SAD-SAT-bc31ec01-9
0.236

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

LON-WEI-8f408cad-7
0.236

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

AAR-POS-0daf6b7e-13
0.236

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OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7
0.235

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N#CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-20
0.233

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CC1CCN(c2ccsc2)CC1

MAK-UNK-acefcb18-12
0.231

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O=C(CO)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-34
0.230

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O=C(CCl)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAT-POS-ee51dedd-2
0.230

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N#CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-10dfa458-46
0.230

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O=C(Cl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-6
0.229

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O=C(CCl)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-32
0.227

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C=CC(=O)N1CCN(Cc2ccc(CC)s2)CC1

SAD-SAT-b55127ae-10
0.227

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.225

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O=C(CCl)N1CCN(C(=O)c2ccsc2)CC1

MAK-UNK-6ca90168-20
0.225

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N#CC(c1ccsc1)C1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-22
0.225

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NS(=O)(=O)c1ccc(N2CCC(Nc3ccsc3)CC2)cc1

WAR-XCH-b6889685-31
0.225

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O=C(Nc1ccc(F)cc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-c163c0bb-1
0.223

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COc1cccc(/C(F)=C/C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-20
0.222

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C=CC(=O)N1CCC(c2nc3ccccc3s2)CC1

AHN-SAT-02ef6d10-4
0.220

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CCOC(=O)c1cccc(NC(=O)[C@@H]2CN(C(=O)CCl)CCN2S(=O)(=O)c2ccsc2)c1

DAN-MCD-0742953f-1
0.219

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Cc1cccc(C)c1NC(=O)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-3bfdcef2-1
0.219

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CCc1c[nH]c2c(OC3CCN(C(C)=O)CC3)cc(F)cc12

BEN-VAN-d8fd1356-25
0.218

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C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1

MAK-UNK-10dfa458-10
0.218

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O=C(Nc1ccc2ccccc2c1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-50d01569-1
0.218

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.217

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COc1ccc(C2CC(c3ccsc3)=NN2C(C)=O)c2ccccc12

UNK-UNK-2ede4078-84
0.217

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CC(=O)N1CCN(C(C(=O)N(c2ccc(F)cc2)C2C=CS(=O)(=O)C2)c2ccsc2)CC1

MAK-UNK-902cc841-6
0.216

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CC(=O)N1CCN(C(OC(=O)c2cccc(NS(C)(=O)=O)c2)c2ccsc2)CC1

MAK-UNK-902cc841-13
0.216

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CNC(=O)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-1
0.216

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O=C(Nc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-68a9aade-1
0.215

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O=C(Nc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-a37c31cb-1
0.215

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O=C(Nc1ccccc1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-e5161b06-1
0.215

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NC(=O)[C@H]1CCC[C@H]1c1ccsc1

AAR-POS-d2a4d1df-14
0.214

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O=C(Nc1ccccc1OC1CCN(Cc2ccsc2)CC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-1
0.214

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NC1CN(C(N)c2ccsc2)CCC1O

RAF-SAT-b3ff87a1-3
0.213

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CC1CCC(OCc2ccsc2)C(CN2CCN(C(=O)CCl)CC2)C1

MAK-UNK-e4a48a85-24
0.213

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C=CC(=O)N1CCN(Cc2cccc(OC3CCCC(OC)C3)c2)CC1

MAK-UNK-10dfa458-14
0.213

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Cc1ccc(OC2C(O)OC(c3ccsc3)C(O)C2O)cc1

MAK-UNK-acefcb18-5
0.212

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C=CC(=O)NC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

LON-WEI-af038623-4
0.212

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CC(=O)N1CCN(Cc2cc(C#N)ccc2NC2CC2)CC1

JAN-GHE-fd8d85a5-8
0.212

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COc1c(SC)cccc1/C(F)=C/C1CCN(C(C)=O)CC1

JON-UNI-bb9dc649-3
0.212

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COC1C(C)OC(c2ccsc2)C1O

MAK-UNK-acefcb18-9
0.211

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CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-6435e6c2-2
0.211

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CC(=O)N1CCN(C(C(=O)N2CCN(Cc3ccsc3)CC2)c2cccs2)CC1

MAK-UNK-902cc841-2
0.211

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C=CC(=O)NC1CC[C@@H](c2ccsc2)[C@H]1C(N)=O

LON-WEI-af038623-5
0.210

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CN1CCN(C(=O)COCSCC2OC(c3ccsc3)C(O)C2O)CC1

MAK-UNK-acefcb18-14
0.208

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COC(=O)c1cccc(NS(=O)(=O)C(c2ccsc2)N2CCN(C(C)=O)CC2)c1

MAK-UNK-902cc841-14
0.208

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C=CC(=O)N1CCN(C(=O)OC)c2ccccc21

DAV-IMP-59dd6621-25
0.208

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O=C(c1ccsc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-4
0.208

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NS(=O)(=O)c1ccc(N2CCC(c3ccsc3)CC2)cc1

WAR-XCH-b72a1bbc-16
0.208

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CNC(=O)OC1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-595fac82-2
0.208

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CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.208

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CC(=O)N1CCN(C(C(=O)N2CCN(Cc3cccs3)CC2)c2ccsc2)CC1

MAK-UNK-902cc841-1
0.207

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O=C(NCC1CCCCC1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-93e7aadc-1
0.206

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Discussion:

Contributor: Maksym Voznyy - Mon, 11 May 2020 14:40:58 +0000