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ENAMINE-ZINC00438175

 MMsINC code: MMs01230505
Type: Neutral
Formula: C13H12N2O2S
SMILES:   S(=O)(=O)(N\N=C\c1ccccc1)c1ccccc1
InChI:   InChI=1/C13H12N2O2S/c16-18(17,13-9-5-2-6-10-13)15-14-11-12-7-3-1-4-8-12/h1-11,15H/b14-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.317 g/mol  logS: -3.51264  SlogP: 1.999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934582  Sterimol/B1: 3.17448  Sterimol/B2: 3.58184  Sterimol/B3: 4.36335
  Sterimol/B4: 5.98832  Sterimol/L: 13.4902 
 
 Surface and Volume Properties
  Accessible surface: 480.162  Positive charged surface: 241.889  Negative charged surface: 238.273  Volume: 238.75
  Hydrophobic surface: 371.208  Hydrophilic surface: 108.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.