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KEYORGANICS-ZINC01401988

 MMsINC code: MMs02107109
Type: Neutral
Formula: C14H15NO3S2
SMILES:   s1cccc1CNS(=O)(=O)\C=C\c1ccc(OC)cc1
InChI:   InChI=1/C14H15NO3S2/c1-18-13-6-4-12(5-7-13)8-10-20(16,17)15-11-14-3-2-9-19-14/h2-10,15H,11H2,1H3/b10-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.41 g/mol  logS: -3.06442  SlogP: 3.1134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550352  Sterimol/B1: 2.2081  Sterimol/B2: 3.6488  Sterimol/B3: 3.66829
  Sterimol/B4: 7.21936  Sterimol/L: 17.698 
 
 Surface and Volume Properties
  Accessible surface: 555.366  Positive charged surface: 286.208  Negative charged surface: 269.158  Volume: 276.875
  Hydrophobic surface: 453.683  Hydrophilic surface: 101.683
 
 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.