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NCID-ZINC00041957

 MMsINC code: MMs02213216
Type: Neutral
Formula: C15H16N2O2S
SMILES:   S(=O)(=O)(N\N=C(/C)\c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C15H16N2O2S/c1-12-8-10-15(11-9-12)20(18,19)17-16-13(2)14-6-4-3-5-7-14/h3-11,17H,1-2H3/b16-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.371 g/mol  logS: -4.29272  SlogP: 2.69752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101463  Sterimol/B1: 2.54973  Sterimol/B2: 2.70411  Sterimol/B3: 5.4594
  Sterimol/B4: 7.41857  Sterimol/L: 14.526 
 
 Surface and Volume Properties
  Accessible surface: 526.696  Positive charged surface: 270.082  Negative charged surface: 256.614  Volume: 272
  Hydrophobic surface: 439.484  Hydrophilic surface: 87.212
 
 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.