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NCID-ZINC01714509

 MMsINC code: MMs02340635
Type: Neutral
Formula: C7H8N2S2
SMILES:   SC(=S)Nc1ccc(N)cc1
InChI:   InChI=1/C7H8N2S2/c8-5-1-3-6(4-2-5)9-7(10)11/h1-4H,8H2,(H2,9,10,11)

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Potential Energy
Epot(MMFF94)=59.7744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.287 g/mol  logS: -3.58723  SlogP: 1.8954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285369  Sterimol/B1: 2.2266  Sterimol/B2: 2.58658  Sterimol/B3: 3.73453
  Sterimol/B4: 5.11074  Sterimol/L: 12.1869 
 
 Surface and Volume Properties
  Accessible surface: 363.884  Positive charged surface: 177.46  Negative charged surface: 186.425  Volume: 163.875
  Hydrophobic surface: 162.108  Hydrophilic surface: 201.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.