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PUBCHEM-ZINC05515718

 MMsINC code: MMs03294760
Type: Neutral
Formula: C7H8N2S
SMILES:   S=C(NN)c1ccccc1
InChI:   InChI=1/C7H8N2S/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.221 g/mol  logS: -2.67032  SlogP: 0.8254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274966  Sterimol/B1: 2.24569  Sterimol/B2: 3.23054  Sterimol/B3: 3.51461
  Sterimol/B4: 4.73294  Sterimol/L: 10.9327 
 
 Surface and Volume Properties
  Accessible surface: 338.421  Positive charged surface: 170.639  Negative charged surface: 167.783  Volume: 145.125
  Hydrophobic surface: 184.687  Hydrophilic surface: 153.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.