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PUBCHEM-ZINC06096485

 MMsINC code: MMs03542581
Type: Neutral
Formula: C8H10N2S2
SMILES:   S(SC(N)=N)Cc1ccccc1
InChI:   InChI=1/C8H10N2S2/c9-8(10)12-11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.51519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.314 g/mol  logS: -3.9894  SlogP: 2.72787  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0454372  Sterimol/B1: 2.69546  Sterimol/B2: 3.06757  Sterimol/B3: 3.49066
  Sterimol/B4: 5.0405  Sterimol/L: 12.1321 
 
 Surface and Volume Properties
  Accessible surface: 392.399  Positive charged surface: 214.61  Negative charged surface: 177.789  Volume: 183.125
  Hydrophobic surface: 234.095  Hydrophilic surface: 158.304
 
 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.