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PUBCHEM-ZINC01286633

 MMsINC code: MMs02794598
Type: Neutral
Formula: C8H10N2S
SMILES:   S(C)c1ncnc2c1CCC2
InChI:   InChI=1/C8H10N2S/c1-11-8-6-3-2-4-7(6)9-5-10-8/h5H,2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.248 g/mol  logS: -2.19399  SlogP: 1.68714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527911  Sterimol/B1: 2.66277  Sterimol/B2: 2.80873  Sterimol/B3: 2.95069
  Sterimol/B4: 5.42158  Sterimol/L: 10.8641 
 
 Surface and Volume Properties
  Accessible surface: 354.037  Positive charged surface: 242.497  Negative charged surface: 111.54  Volume: 160.5
  Hydrophobic surface: 257.594  Hydrophilic surface: 96.443
 
 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.