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CHEMBRIDGE-ZINC00432164

 MMsINC code: MMs00612894
Type: Tautomer
Formula: C10H12N2S
SMILES:   S(C)c1nc2cc(ccc2n1C)C
InChI:   InChI=1/C10H12N2S/c1-7-4-5-9-8(6-7)11-10(13-3)12(9)2/h4-6H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.286 g/mol  logS: -3.79565  SlogP: 2.96282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023778  Sterimol/B1: 2.51222  Sterimol/B2: 2.51548  Sterimol/B3: 2.74913
  Sterimol/B4: 5.82687  Sterimol/L: 12.5521 
 
 Surface and Volume Properties
  Accessible surface: 404.383  Positive charged surface: 251.013  Negative charged surface: 153.371  Volume: 194
  Hydrophobic surface: 342.824  Hydrophilic surface: 61.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00612893
CHEMBRIDGE-ZINC00432164