Molecule Details

MAK-UNK-ed378e62-35 View Submission
N#Cc1ncc(Nc2ccsc2)cn1
Molecular Properties
SMILES:
N#Cc1ncc(Nc2ccsc2)cn1
MW: 202.03
Fraction sp3: 0.0
HBA: 5
HBD: 1
Rotatable Bonds: 2
TPSA: 61.6
cLogP: 2.15
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

AAR-POS-0daf6b7e-21

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N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.510

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N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.489

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.455

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.453

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.442

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N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.431

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N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.429

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CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.415

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N#Cc1ncc(Cc2ccsc2)cn1

MAK-UNK-ed378e62-29
0.396

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N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.396

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.341

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N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.339

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N#Cc1ncc(NC(=O)CCl)cn1

MAK-UNK-72659d64-3
0.333

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N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.321

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N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.316

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.311

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.311

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.311

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.311

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N#Cc1ncc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-4
0.304

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N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.302

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.293

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N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.293

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.292

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.292

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.292

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.286

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N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.283

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.283

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N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.276

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N#Cc1ncc(CNC(=O)CCl)cn1

MAK-UNK-72659d64-2
0.271

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CC(=O)N1CCN(Nc2ccsc2)CC1

MAK-UNK-212f693e-5
0.271

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

MAK-UNK-7732b35b-33
0.270

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.270

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N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.269

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N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.267

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O=C(CCl)Nc1ccsc1

SAD-SAT-6b5a89f0-10
0.264

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.262

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COCCNc1ccsc1

MAK-UNK-acefcb18-13
0.259

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O=C(Nc1cccnc1)Nc1ccsc1

DAR-DIA-842b4336-1
0.258

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.255

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N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.255

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N#Cc1nccn1-c1ccsc1

MAK-UNK-7732b35b-17
0.254

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.250

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.250

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.250

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CC1(C)OB(c2cnc(C#N)nc2)OC1(C)C

AAR-RCN-67438d21-1
0.246

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.246

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.241

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N#Cc1ncc(CNC(=O)CCl)c(CNC(=O)CCl)n1

MAK-UNK-72659d64-11
0.239

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CN(C(=O)CCl)c1cnc(C#N)nc1

MAK-UNK-72659d64-7
0.237

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.235

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Cc1ccc(-c2ccsc2)cn1

MAK-UNK-5e88aa6a-14
0.232

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CC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-14
0.222

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CN(Cc1cnc(C#N)nc1)C(=O)CCl

MAK-UNK-72659d64-6
0.222

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.216

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O=C(Cl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-20
0.215

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.214

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Cc1cnc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-13
0.214

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O=C(Cc1cc2cccnc2[nH]1)Nc1ccsc1

DAR-DIA-842b4336-24
0.213

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

MAK-UNK-acefcb18-6
0.213

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N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.212

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N#Cc1nccc(CNC(=O)CCl)n1

MAK-UNK-72659d64-4
0.212

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.212

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.210

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Cc1ccc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-15
0.207

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O=C(CO)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-33
0.206

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CCC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-19
0.206

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.203

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O=C(CCl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-13
0.203

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N#Cc1nccc(Sc2ccncn2)n1

MAK-UNK-ed378e62-16
0.200

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.200

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N#Cc1ncc(Sc2cccs2)[nH]1

MAK-UNK-7732b35b-28
0.200

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N#Cc1ncc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-16
0.198

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N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.197

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

MIH-UNI-6b9ca91a-7
0.195

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CN(Cc1cnc(C#N)nc1CN(C)C(=O)CCl)C(=O)CCl

MAK-UNK-72659d64-15
0.194

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N#Cc1ncc(NC(=O)CCl)c(NC(=O)CCl)n1

MAK-UNK-72659d64-9
0.194

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.194

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N#Cc1nccn1-c1cccs1

MAK-UNK-7732b35b-15
0.194

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.193

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

MIH-UNI-6b9ca91a-4
0.192

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.192

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.191

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

MAK-UNK-10dfa458-46
0.191

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.191

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N#Cc1nc(CNC(=O)CCl)cc(CNC(=O)CCl)n1

MAK-UNK-72659d64-12
0.190

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.190

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

WAR-XCH-b6889685-31
0.189

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O=C(Cc1ccsc1)Nc1cccnc1

DAR-DIA-842b4336-10
0.188

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N#Cc1nccc(NC(=O)CCl)n1

MAK-UNK-72659d64-1
0.188

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Cc1ccc(C2OC(O)C(Nc3ccsc3)C(O)C2O)cc1

MAK-UNK-acefcb18-7
0.187

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

MAK-UNK-e4a48a85-2
0.185

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N#Cc1ccc(Nc2ccc(NC(=O)Nc3ccccc3)cn2)nc1

MAK-UNK-30aad1f1-17
0.184

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.184

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N#Cc1nc(NC(=O)CCl)cc(NC(=O)CCl)n1

MAK-UNK-72659d64-10
0.183

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N#Cc1ccc(NC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-5
0.183

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N#Cc1ncc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-7
0.183

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.182

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NC(CN1CCN(C(=O)CCl)CC1)C(=O)Nc1ccsc1

MAK-UNK-e4a48a85-1
0.182

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Discussion:

Contributor: Maksym Voznyy - Tue, 12 May 2020 02:44:11 +0000