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PUBCHEM-ZINC00330655

 MMsINC code: MMs02656525
Type: Neutral
Formula: C6H7N2S+
SMILES:   s1cc[n+]2cc([nH]c12)C
InChI:   InChI=1/C6H6N2S/c1-5-4-8-2-3-9-6(8)7-5/h2-4H,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.202 g/mol  logS: -1.70296  SlogP: 1.12332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186454  Sterimol/B1: 2.18244  Sterimol/B2: 2.51204  Sterimol/B3: 3.30401
  Sterimol/B4: 4.12372  Sterimol/L: 10.3959 
 
 Surface and Volume Properties
  Accessible surface: 313.073  Positive charged surface: 208.318  Negative charged surface: 104.755  Volume: 127.875
  Hydrophobic surface: 251.938  Hydrophilic surface: 61.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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.