Molecule Details

MAK-UNK-acefcb18-10 View Submission
CC1CCC(c2ccsc2)CC1
Molecular Properties
SMILES:
CC1CCC(c2ccsc2)CC1
MW: 180.316
Fraction sp3: 0.64
HBA: 1
HBD: 0
Rotatable Bonds: 1
TPSA: 0.0
cLogP: 4.0418
Covalent Warhead: ✗
Covalent Fragment: ✗

OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7

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

WAR-XCH-b72a1bbc-16
0.375

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CC1COC(c2ccsc2)C(O)C1O

MAK-UNK-acefcb18-11
0.346

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COC1C(C)OC(c2ccsc2)C1O

MAK-UNK-acefcb18-9
0.346

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CC1CCN(c2ccsc2)CC1

MAK-UNK-acefcb18-12
0.333

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

AAR-POS-d2a4d1df-14
0.302

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

ANT-DIA-045cfdc4-1
0.298

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NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4ccsc4)CC3)CC2)cc1

WAR-XCH-b6889685-12
0.296

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

MED-UNK-28939ac5-1
0.291

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CS(=O)(=O)NCC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

ASH-UNK-40b46b30-2
0.286

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

LIZ-THE-60ec5b32-1
0.279

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

MAK-UNK-acefcb18-5
0.266

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

LON-WEI-af038623-4
0.266

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O[C@@H]1C[C@H](c2ccsc2)C[C@@H](Nc2cccnc2)O1

MIH-UNI-6b9ca91a-8
0.265

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N[C@@H]1C[C@H](c2ccsc2)C[C@@H](Cc2cccnc2)O1

MIH-UNI-6b9ca91a-7
0.265

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

LON-WEI-af038623-5
0.262

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N[C@@H]1C[C@H](c2ccsc2)C[C@@H](Nc2cccnc2)O1

MIH-UNI-6b9ca91a-4
0.261

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NS(=O)(=O)c1ccc(N2CCC(CN3CCCC(c4ccsc4)C3)CC2)cc1

WAR-XCH-b72a1bbc-29
0.260

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

ANT-DIA-045cfdc4-2
0.250

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NC(=O)C1CCC(c2nncs2)C1c1ccsc1

SCO-VAN-260d9628-3
0.250

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Cc1ccncc1NC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

ASH-UNK-40b46b30-16
0.243

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COCCCO[C@H]1C[C@H](C(N)=O)[C@H](c2ccsc2)C1

MED-UNK-28939ac5-7
0.243

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

MAK-UNK-acefcb18-14
0.235

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Cc1ccc(OC2OCC(c3ccsc3)C(O)C2O)cc1

MAK-UNK-acefcb18-4
0.232

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Cc1ccncc1NC(=O)C[C@@H]1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

PET-SGC-a3e47117-1
0.231

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CCC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-35
0.230

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O=C(Nc1cncnc1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-3
0.229

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CC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-16
0.228

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O=C(NCc1cccnc1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-5
0.227

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O=C(CCl)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-32
0.226

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

MAK-UNK-e4a48a85-24
0.225

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CC(=O)C1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-17
0.224

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CC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-14
0.224

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

MAK-UNK-6ca90168-19
0.222

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CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-2
0.220

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CC(=O)C1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-15
0.217

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O=C(NCc1ccccn1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-4
0.216

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C[C@H]1CC[C@H](CC(=O)Nc2cccnc2)CC1

MED-UNK-e6e8ef8a-3
0.215

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OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7
0.214

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CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-6435e6c2-3
0.211

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

MAK-UNK-6435e6c2-11
0.211

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

MAK-UNK-4c6b313a-1
0.211

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

MAK-UNK-6435e6c2-10
0.211

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CC(=O)N1CCN(Nc2ccsc2)CC1

MAK-UNK-212f693e-5
0.211

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O=C(CO)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-34
0.210

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CCC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-18
0.210

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NC(=O)[C@H]1CN(Cc2ccncc2)C[C@H]1c1ccsc1

ANN-UNI-26382800-7
0.208

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NC(=O)C1CC2(CCCN(C(=O)CCl)C2)CC1c1ccsc1

NIR-THE-99f25457-2
0.208

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CC(=O)N1CCN(Oc2ccsc2)CC1

MAK-UNK-212f693e-1
0.207

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

MAK-UNK-212f693e-27
0.206

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CCC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-19
0.206

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NC(=O)C1CC(c2ccnc(Cl)c2NC(=O)CCl)CC1c1ccsc1

NIR-THE-99f25457-4
0.205

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NC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-23
0.203

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

MAK-UNK-212f693e-28
0.203

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O=C(CCl)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-10
0.203

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O=C(CCl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-13
0.203

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CC(=O)N1CCC(Oc2ccsc2)NC1

MAK-UNK-212f693e-3
0.203

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O=C(Cl)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-21
0.200

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CC(=O)N1CCC(Oc2ccsc2)CN1

MAK-UNK-212f693e-4
0.200

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C=CC(=O)N1CCN(Cc2ccc(C3CC3)cc2)[C@H](C)C1

ANT-OPE-3756b28b-1
0.200

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O=C(Cl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-20
0.197

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

MAK-UNK-212f693e-24
0.194

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

AHN-SAT-02ef6d10-9
0.194

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COCCNc1ccsc1

MAK-UNK-acefcb18-13
0.192

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Cc1cnc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-13
0.192

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NC1CN(C(N)c2ccsc2)CCC1O

RAF-SAT-b3ff87a1-3
0.190

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Cc1ccc(-c2ccsc2)cn1

MAK-UNK-5e88aa6a-14
0.189

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

WAR-XCH-b6889685-31
0.188

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

MAK-UNK-6ca90168-22
0.188

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

MAK-UNK-212f693e-25
0.188

View
O=C(CO)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-33
0.188

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

MAK-UNK-212f693e-30
0.188

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

MAK-UNK-212f693e-29
0.188

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O=C(CO)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-31
0.188

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NC(=O)C1CCC(CC(NC(=O)CCl)c2cccc3ccccc23)C1c1ccsc1

NIR-THE-99f25457-1
0.187

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N#CC1C(c2ccsc2)C(C(N)=O)C(=O)NC1(O)c1ccccc1

MAR-TRE-14ce9fd6-85
0.187

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Cc1ccc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-15
0.185

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

MAK-UNK-212f693e-22
0.185

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CNC(=O)C(CCN1CCN(C(=O)CCl)CC1)Nc1ccsc1

MAK-UNK-e4a48a85-2
0.184

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

MAK-UNK-6ca90168-20
0.183

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CC1C(OC2CCN(Cc3ccsc3)CC2)CCCN1Cc1ccccc1

MAK-UNK-a7992eb3-13
0.181

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Cc1ccc(C2OCC(Nc3ccsc3)C(O)C2O)cc1

MAK-UNK-acefcb18-6
0.181

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CCC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-7
0.180

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

AAR-POS-0daf6b7e-13
0.177

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

LON-WEI-8f408cad-7
0.177

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

SAD-SAT-bc31ec01-9
0.177

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-8
0.177

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O=C(CCl)N1CCC(Oc2ccsc2)NC1

MAK-UNK-212f693e-11
0.176

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Cc1ccc(CC(=O)NCCCc2ccsc2)cc1

MAK-UNK-acefcb18-8
0.176

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

MAK-UNK-212f693e-26
0.176

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

MAK-UNK-a7992eb3-15
0.176

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C[C@H]1C[C@@H](O)CN1C(=O)[C@H]1CC[C@H](C)CC1

RAF-POL-950dada1-1
0.175

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CN(c1ccsc1)c1cnc(C#N)[nH]1

MAK-UNK-7732b35b-33
0.175

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O=C(CCl)Nc1ccsc1

SAD-SAT-6b5a89f0-10
0.173

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

MAK-UNK-902cc841-1
0.173

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Cc1ccncc1NC(=O)[C@@H](c1ccsc1)N1CCC(O)CC1

MIH-UNI-6b9ca91a-2
0.173

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.172

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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
0.172

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O=C(CCl)N1CCN(Oc2ccsc2)CC1

MAK-UNK-212f693e-9
0.172

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.172

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

MAT-POS-ee51dedd-2
0.172

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Discussion:

Contributor: Maksym Voznyy - Sun, 29 Mar 2020 00:41:57 +0000