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ASINEX-ZINC00050989

 MMsINC code: MMs00065094
Type: Neutral
Formula: C13H13ClN4OS
SMILES:   Clc1ccc(nc1)NC(=O)CSc1nc(cc(n1)C)C
InChI:   InChI=1/C13H13ClN4OS/c1-8-5-9(2)17-13(16-8)20-7-12(19)18-11-4-3-10(14)6-15-11/h3-6H,7H2,1-2H3,(H,15,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.793 g/mol  logS: -4.3215  SlogP: 2.87264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00715607  Sterimol/B1: 1.969  Sterimol/B2: 2.47173  Sterimol/B3: 2.51352
  Sterimol/B4: 6.98116  Sterimol/L: 18.4901 
 
 Surface and Volume Properties
  Accessible surface: 551.104  Positive charged surface: 311.992  Negative charged surface: 239.111  Volume: 275
  Hydrophobic surface: 430.922  Hydrophilic surface: 120.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.