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ENAMINE-ZINC03865622

 MMsINC code: MMs01526563
Type: Neutral
Formula: C13H12N2O2S
SMILES:   S(=O)(=O)(\N=C(\N)/c1ccccc1)c1ccccc1
InChI:   InChI=1/C13H12N2O2S/c14-13(11-7-3-1-4-8-11)15-18(16,17)12-9-5-2-6-10-12/h1-10H,(H2,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.317 g/mol  logS: -3.77872  SlogP: 1.7808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723261  Sterimol/B1: 3.08706  Sterimol/B2: 3.61782  Sterimol/B3: 3.61803
  Sterimol/B4: 5.9004  Sterimol/L: 14.6198 
 
 Surface and Volume Properties
  Accessible surface: 473.826  Positive charged surface: 230.542  Negative charged surface: 243.284  Volume: 234
  Hydrophobic surface: 371.553  Hydrophilic surface: 102.273
 
 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.