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ASINEX-ZINC00115906

 MMsINC code: MMs00077342
Type: Neutral
Formula: C14H11ClN4OS
SMILES:   Clc1ccccc1NC(=O)CSc1[nH]c2cccnc2n1
InChI:   InChI=1/C14H11ClN4OS/c15-9-4-1-2-5-10(9)17-12(20)8-21-14-18-11-6-3-7-16-13(11)19-14/h1-7H,8H2,(H,17,20)(H,16,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.788 g/mol  logS: -6.13736  SlogP: 3.3421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00709483  Sterimol/B1: 2.097  Sterimol/B2: 2.54491  Sterimol/B3: 3.13197
  Sterimol/B4: 6.21794  Sterimol/L: 18.4931 
 
 Surface and Volume Properties
  Accessible surface: 536.432  Positive charged surface: 283.835  Negative charged surface: 252.597  Volume: 272.5
  Hydrophobic surface: 391.236  Hydrophilic surface: 145.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.