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ENAMINE-ZINC04287410

 MMsINC code: MMs01538079
Type: Neutral
Formula: C16H15ClN4OS2
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)NCc2sccc2)n1C
InChI:   InChI=1/C16H15ClN4OS2/c1-21-15(11-4-6-12(17)7-5-11)19-20-16(21)24-10-14(22)18-9-13-3-2-8-23-13/h2-8H,9-10H2,1H3,(H,18,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.908 g/mol  logS: -6.66762  SlogP: 4.2311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150313  Sterimol/B1: 2.12412  Sterimol/B2: 3.10065  Sterimol/B3: 4.12871
  Sterimol/B4: 6.55342  Sterimol/L: 21.7244 
 
 Surface and Volume Properties
  Accessible surface: 629.019  Positive charged surface: 308.086  Negative charged surface: 320.933  Volume: 329.625
  Hydrophobic surface: 503.489  Hydrophilic surface: 125.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.