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CHEMBRIDGE-ZINC01208520

 MMsINC code: MMs00688068
Type: Neutral
Formula: C18H16N2O4S
SMILES:   S1\C(=C\c2cc(n(c2C)-c2ccc(cc2)C(OC)=O)C)\C(=O)NC1=O
InChI:   InChI=1/C18H16N2O4S/c1-10-8-13(9-15-16(21)19-18(23)25-15)11(2)20(10)14-6-4-12(5-7-14)17(22)24-3/h4-9H,1-3H3,(H,19,21,23)/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.402 g/mol  logS: -4.26026  SlogP: 3.20464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459502  Sterimol/B1: 2.09734  Sterimol/B2: 2.26832  Sterimol/B3: 4.48113
  Sterimol/B4: 6.97808  Sterimol/L: 19.6752 
 
 Surface and Volume Properties
  Accessible surface: 594.884  Positive charged surface: 347.958  Negative charged surface: 246.926  Volume: 322
  Hydrophobic surface: 384.231  Hydrophilic surface: 210.653
 
 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.