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ENAMINE-ZINC03576292

 MMsINC code: MMs01515950
Type: Neutral
Formula: C14H16N2O3S
SMILES:   S(=O)(=O)(N\N=C\c1oc(cc1)C)c1cc(ccc1C)C
InChI:   InChI=1/C14H16N2O3S/c1-10-4-5-11(2)14(8-10)20(17,18)16-15-9-13-7-6-12(3)19-13/h4-9,16H,1-3H3/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.359 g/mol  logS: -4.21199  SlogP: 2.51726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131236  Sterimol/B1: 2.12066  Sterimol/B2: 4.27109  Sterimol/B3: 4.53259
  Sterimol/B4: 7.77113  Sterimol/L: 13.0009 
 
 Surface and Volume Properties
  Accessible surface: 539.671  Positive charged surface: 296.596  Negative charged surface: 243.075  Volume: 268.25
  Hydrophobic surface: 432.213  Hydrophilic surface: 107.458
 
 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.