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PUBCHEM-ZINC03046982

 MMsINC code: MMs02985683
Type: Neutral
Formula: C9H8N2OS
SMILES:   s1cccc1\C=C(/C=N/OC)\C#N
InChI:   InChI=1/C9H8N2OS/c1-12-11-7-8(6-10)5-9-3-2-4-13-9/h2-5,7H,1H3/b8-5+,11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.242 g/mol  logS: -2.31799  SlogP: 2.28728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00600687  Sterimol/B1: 2.37449  Sterimol/B2: 2.37463  Sterimol/B3: 3.78414
  Sterimol/B4: 4.10897  Sterimol/L: 14.3896 
 
 Surface and Volume Properties
  Accessible surface: 403.356  Positive charged surface: 238.585  Negative charged surface: 164.771  Volume: 180.875
  Hydrophobic surface: 308.355  Hydrophilic surface: 95.001
 
 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.