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PUBCHEM-ZINC02976701

 MMsINC code: MMs02971234
Type: Neutral
Formula: C14H13NO4S
SMILES:   S(Oc1ccccc1\C=N\O)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C14H13NO4S/c1-11-6-8-13(9-7-11)20(17,18)19-14-5-3-2-4-12(14)10-15-16/h2-10,16H,1H3/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.327 g/mol  logS: -3.77746  SlogP: 2.57082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145967  Sterimol/B1: 2.70146  Sterimol/B2: 3.29551  Sterimol/B3: 4.31379
  Sterimol/B4: 6.71754  Sterimol/L: 12.9634 
 
 Surface and Volume Properties
  Accessible surface: 448.015  Positive charged surface: 242.928  Negative charged surface: 205.087  Volume: 249.5
  Hydrophobic surface: 333.698  Hydrophilic surface: 114.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.