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IFLAB-ZINC04176832

 MMsINC code: MMs02026341
Type: Neutral
Formula: C19H15NO4S
SMILES:   s1c2c(cccc2)c(NC(=O)c2ccc(cc2)C(=O)C)c1C(OC)=O
InChI:   InChI=1/C19H15NO4S/c1-11(21)12-7-9-13(10-8-12)18(22)20-16-14-5-3-4-6-15(14)25-17(16)19(23)24-2/h3-10H,1-2H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.398 g/mol  logS: -5.70222  SlogP: 4.1428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044643  Sterimol/B1: 2.4946  Sterimol/B2: 4.29561  Sterimol/B3: 6.32106
  Sterimol/B4: 6.76947  Sterimol/L: 16.6151 
 
 Surface and Volume Properties
  Accessible surface: 590.756  Positive charged surface: 327.294  Negative charged surface: 259.376  Volume: 319.125
  Hydrophobic surface: 493.466  Hydrophilic surface: 97.29
 
 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.