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KEYORGANICS-ZINC01386351

 MMsINC code: MMs02096586
Type: Neutral
Formula: C14H14N2O2S
SMILES:   S(=O)(=O)(N\N=C\c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C14H14N2O2S/c1-12-7-9-13(10-8-12)11-15-16-19(17,18)14-5-3-2-4-6-14/h2-11,16H,1H3/b15-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.344 g/mol  logS: -3.98656  SlogP: 2.30742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738176  Sterimol/B1: 3.274  Sterimol/B2: 3.62702  Sterimol/B3: 4.31595
  Sterimol/B4: 5.81099  Sterimol/L: 14.5191 
 
 Surface and Volume Properties
  Accessible surface: 511.962  Positive charged surface: 270.722  Negative charged surface: 241.241  Volume: 256.75
  Hydrophobic surface: 401.446  Hydrophilic surface: 110.516
 
 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.