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CHEMBRIDGE-ZINC04694746

 MMsINC code: MMs00777407
Type: Neutral
Formula: C19H15NO4S
SMILES:   S1\C(=C/c2ccc(cc2)-c2ccccc2)\C(=O)N(CC(OC)=O)C1=O
InChI:   InChI=1/C19H15NO4S/c1-24-17(21)12-20-18(22)16(25-19(20)23)11-13-7-9-15(10-8-13)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)=76.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.398 g/mol  logS: -5.81922  SlogP: 3.5629  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0346101  Sterimol/B1: 2.40302  Sterimol/B2: 2.6399  Sterimol/B3: 3.77457
  Sterimol/B4: 8.89119  Sterimol/L: 16.0001 
 
 Surface and Volume Properties
  Accessible surface: 594.26  Positive charged surface: 316.42  Negative charged surface: 267.018  Volume: 319.375
  Hydrophobic surface: 443.008  Hydrophilic surface: 151.252
 
 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.