Molecule Details

MAK-UNK-212f693e-30 View Submission
O=CC(=S)N1CCC(Oc2ccsc2)CC1
Molecular Properties
SMILES:
O=CC(=S)N1CCC(Oc2ccsc2)CC1
MW: 255.04
Fraction sp3: 0.45
HBA: 4
HBD: 0
Rotatable Bonds: 3
TPSA: 29.54
cLogP: 2.12
Covalent Warhead: ✗
Covalent Fragment: ✔️

aldehyde

aldehyde

Thiocarbonyl group

Aldehydes

Heteroatom-bonded thiocarbonyls

Thiocarbonyls

Filter38_aldehyde

aldehyde

aldehyde

thioamide

Aldehyde

Thiocarbonyl_group

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

LON-WEI-8f408cad-3

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NC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-23
0.667

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

MAK-UNK-212f693e-27
0.667

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

MAK-UNK-212f693e-24
0.660

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CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-2
0.654

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O=C(Cl)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-21
0.654

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

MAK-UNK-212f693e-25
0.636

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

MAK-UNK-212f693e-28
0.625

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CCC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-18
0.618

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

MAK-UNK-212f693e-29
0.607

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O=C(CO)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-31
0.607

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

MAK-UNK-212f693e-22
0.596

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O=C(CCl)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-10
0.596

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

MAK-UNK-212f693e-26
0.567

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CC(=O)N1CCC(Oc2ccsc2)CN1

MAK-UNK-212f693e-4
0.438

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O=C(CCl)N1CCC(Oc2ccsc2)CN1

MAK-UNK-212f693e-12
0.412

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CC(=O)N1CCC(Oc2ccsc2)NC1

MAK-UNK-212f693e-3
0.400

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O=C(CCl)N1CCC(Oc2ccsc2)NC1

MAK-UNK-212f693e-11
0.382

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CC(=O)N1CCN(Oc2ccsc2)CC1

MAK-UNK-212f693e-1
0.312

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O=C(CCl)N1CCN(Oc2ccsc2)CC1

MAK-UNK-212f693e-9
0.290

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CC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-14
0.288

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CCC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-19
0.286

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O=C(Cl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-20
0.279

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CC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-16
0.273

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CCC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-35
0.271

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O=C(CO)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-33
0.268

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O=C(CCl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-13
0.264

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

MAK-UNK-10dfa458-1
0.261

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

MAK-UNK-10dfa458-18
0.257

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

AHN-SAT-02ef6d10-9
0.257

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

AHN-SAT-02ef6d10-4
0.256

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O=C(CO)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-34
0.254

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

WAR-XCH-b6889685-19
0.253

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

MAK-UNK-a7992eb3-11
0.250

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O=C(CCl)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-32
0.250

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c1ccc(OC2CCN(Cc3ccsc3)CC2)nc1

MAK-UNK-a7992eb3-16
0.244

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CC(=O)C1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-15
0.243

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

MAK-UNK-a7992eb3-1
0.242

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CC1CCN(c2ccsc2)CC1

MAK-UNK-acefcb18-12
0.238

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

MAK-UNK-a7992eb3-15
0.237

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

MAK-UNK-6ca90168-19
0.231

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

MAK-UNK-6ca90168-22
0.231

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

GIA-UNK-595fac82-2
0.230

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

JON-UNI-bb9dc649-20
0.228

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CNC(=O)OC1CCN(C(=O)c2ccncc2)CC1

GIA-UNK-595fac82-3
0.227

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OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7
0.224

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C=CC(=O)N1CCOC(c2cccs2)C1

SAD-SAT-f0a2747f-10
0.224

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

MAK-UNK-4c6b313a-1
0.221

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

MAK-UNK-6435e6c2-11
0.221

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

MAK-UNK-6435e6c2-10
0.221

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

AAR-POS-d2a4d1df-14
0.221

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CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-6435e6c2-3
0.221

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CC(=O)N1CCN(Nc2ccsc2)CC1

MAK-UNK-212f693e-5
0.221

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

MAK-UNK-acefcb18-31
0.220

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

MAK-UNK-10dfa458-14
0.217

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O=C(Cl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-6
0.217

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

MAK-UNK-a7992eb3-14
0.216

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

SAD-SAT-2fd372d1-4
0.214

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

MAK-UNK-6ca90168-20
0.214

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c1ccc(OC2CCN(Cc3ccsc3)CC2)c(CNc2nc3ccccc3[nH]2)c1

MAK-UNK-a7992eb3-12
0.214

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C=CC(=O)N1CCC(C(=O)NC(C)c2cccc(S(N)(=O)=O)c2)CC1

SAD-SAT-1f400d17-4
0.213

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Cc1ccc(OC2CCC(N3CCC(O)CC3)CC2)cc1

MAK-UNK-acefcb18-19
0.213

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C=CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1

JAG-SYN-9c2cd0bd-3
0.213

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CCC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-7
0.211

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O=C(CCl)N1CCC(S(=O)(=O)c2cccs2)CC1

MAK-UNK-987948f6-15
0.211

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-8
0.208

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

SAD-SAT-bc31ec01-9
0.208

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

AAR-POS-0daf6b7e-13
0.208

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

LON-WEI-8f408cad-7
0.208

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

MAK-UNK-10dfa458-10
0.208

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Nc1cnc(OC(=O)N2CCN(C(=O)c3ccsc3)CC2)nc1

LIZ-THE-f118233e-1
0.207

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

ANT-DIA-045cfdc4-2
0.207

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.206

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.205

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

MAK-UNK-10dfa458-20
0.205

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

ANT-DIA-045cfdc4-1
0.205

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O=C(S)C1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-5ec6c2b8-1
0.203

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NC1CN(C(N)c2ccsc2)CCC1O

RAF-SAT-b3ff87a1-3
0.203

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

MAK-UNK-10dfa458-4
0.203

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

MAK-UNK-10dfa458-46
0.203

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

BEN-DND-03ad4429-7
0.203

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

MAT-POS-ee51dedd-2
0.203

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

LON-WEI-af038623-4
0.203

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

JON-UNI-bb9dc649-6
0.203

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C=CC(=O)N1CCCCC1c1nc2ccccc2s1

AHN-SAT-02ef6d10-1
0.200

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

LON-WEI-af038623-5
0.200

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COc1ccnc(C(F)C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-13
0.200

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C=CC(=O)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-1
0.200

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

WAR-XCH-b6889685-31
0.200

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COC1C(C)OC(c2ccsc2)C1O

MAK-UNK-acefcb18-9
0.200

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COc1cccc(C(F)C2CCN(C(C)=O)CC2)c1OC

JON-UNI-bb9dc649-8
0.200

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

DAN-MCD-0c04f563-1
0.198

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C=CC(=O)N1CCC(C(=O)N2CCN(C(=O)Cc3ccccc3C)CC2)CC1

SAD-SAT-b55127ae-7
0.198

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O=CN1CCC(OC(=O)c2c[nH]nc2-c2ccc(Cl)cc2)CC1

RED-RED-10c9212c-13
0.198

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COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1

DRA-CSI-47e38074-13
0.198

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

WAR-XCH-b72a1bbc-16
0.197

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.197

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C=CC(=O)N1CCN(C(=O)c2cccs2)CC1

MAK-UNK-6ca90168-21
0.197

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CC(=O)C1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-17
0.197

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

DAV-IMP-59dd6621-25
0.197

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C=CC(=O)N1CCC(C(=O)Nc2ccnn2Cc2ccc(Cl)s2)CC1

SAD-SAT-b55127ae-6
0.196

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Discussion:

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