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PUBCHEM-ZINC02168200

 MMsINC code: MMs02879473
Type: Neutral
Formula: C19H15NO4S
SMILES:   S1\C(=C\c2ccc(cc2)C(OC)=O)\C(=O)N(Cc2ccccc2)C1=O
InChI:   InChI=1/C19H15NO4S/c1-24-18(22)15-9-7-13(8-10-15)11-16-17(21)20(19(23)25-16)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3/b16-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.398 g/mol  logS: -5.1343  SlogP: 3.9761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812503  Sterimol/B1: 3.22869  Sterimol/B2: 3.50896  Sterimol/B3: 4.20116
  Sterimol/B4: 7.54951  Sterimol/L: 16.9089 
 
 Surface and Volume Properties
  Accessible surface: 595.424  Positive charged surface: 340.317  Negative charged surface: 255.107  Volume: 321.625
  Hydrophobic surface: 451.364  Hydrophilic surface: 144.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.