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ASINEX-ZINC04992734

 MMsINC code: MMs00424901
Type: Neutral
Formula: C9H8ClN3S
SMILES:   Clc1ccc(cc1)-c1sc(nn1)NC
InChI:   InChI=1/C9H8ClN3S/c1-11-9-13-12-8(14-9)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.703 g/mol  logS: -4.5395  SlogP: 2.9002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00577993  Sterimol/B1: 2.37486  Sterimol/B2: 2.37525  Sterimol/B3: 3.34352
  Sterimol/B4: 3.92096  Sterimol/L: 15.3231 
 
 Surface and Volume Properties
  Accessible surface: 417.214  Positive charged surface: 210.184  Negative charged surface: 207.03  Volume: 196
  Hydrophobic surface: 338.575  Hydrophilic surface: 78.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.