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APOLLO-ZINC00106134

 MMsINC code: MMs00042772
Type: Neutral
Formula: C9H8N2S
SMILES:   s1nnc(c1)-c1ccc(cc1)C
InChI:   InChI=1/C9H8N2S/c1-7-2-4-8(5-3-7)9-6-12-11-10-9/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.243 g/mol  logS: -2.94825  SlogP: 2.51352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110914  Sterimol/B1: 2.18785  Sterimol/B2: 2.51221  Sterimol/B3: 3.54911
  Sterimol/B4: 3.79339  Sterimol/L: 12.3104 
 
 Surface and Volume Properties
  Accessible surface: 361.399  Positive charged surface: 200.419  Negative charged surface: 160.981  Volume: 166
  Hydrophobic surface: 317.478  Hydrophilic surface: 43.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.