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PUBCHEM-ZINC01050991

 MMsINC code: MMs02761218
Type: Neutral
Formula: C8H7ClN4S
SMILES:   Clc1ccc(-n2nnnc2SC)cc1
InChI:   InChI=1/C8H7ClN4S/c1-14-8-10-11-12-13(8)7-4-2-6(9)3-5-7/h2-5H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.691 g/mol  logS: -3.41076  SlogP: 2.0376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404484  Sterimol/B1: 2.21588  Sterimol/B2: 2.95741  Sterimol/B3: 3.03185
  Sterimol/B4: 5.46262  Sterimol/L: 12.6335 
 
 Surface and Volume Properties
  Accessible surface: 396.598  Positive charged surface: 137.918  Negative charged surface: 224.865  Volume: 188.625
  Hydrophobic surface: 317.6  Hydrophilic surface: 78.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.