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OTAVA-ZINC02898302

 MMsINC code: MMs02581817
Type: Neutral
Formula: C13H11NO4S
SMILES:   S(=O)(=O)(N=C1C=CC(=O)C=C1)c1ccc(OC)cc1
InChI:   InChI=1/C13H11NO4S/c1-18-12-6-8-13(9-7-12)19(16,17)14-10-2-4-11(15)5-3-10/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.3 g/mol  logS: -3.60582  SlogP: 1.52  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0653502  Sterimol/B1: 3.05792  Sterimol/B2: 3.22133  Sterimol/B3: 4.16847
  Sterimol/B4: 4.67673  Sterimol/L: 16.8616 
 
 Surface and Volume Properties
  Accessible surface: 482.114  Positive charged surface: 249.996  Negative charged surface: 232.118  Volume: 239.625
  Hydrophobic surface: 357.636  Hydrophilic surface: 124.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.