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MAYBRIDGE-ZINC04322773

 MMsINC code: MMs02165699
Type: Neutral
Formula: C12H7NOS2
SMILES:   s1cccc1C(=O)\C(=C\c1sccc1)\C#N
InChI:   InChI=1/C12H7NOS2/c13-8-9(7-10-3-1-5-15-10)12(14)11-4-2-6-16-11/h1-7H/b9-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.326 g/mol  logS: -3.96381  SlogP: 3.59948  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.44455e-07  Sterimol/B1: 2.18491  Sterimol/B2: 2.19286  Sterimol/B3: 4.0482
  Sterimol/B4: 4.16156  Sterimol/L: 14.542 
 
 Surface and Volume Properties
  Accessible surface: 421.412  Positive charged surface: 169.143  Negative charged surface: 252.268  Volume: 214.375
  Hydrophobic surface: 344.264  Hydrophilic surface: 77.148
 
 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.