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CHEMBLOCK-ZINC01064552

 MMsINC code: MMs00512390
Type: Neutral
Formula: C20H19NO5S
SMILES:   S(=O)(=O)(NC(C(O)c1ccccc1)C(OC)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H19NO5S/c1-26-20(23)18(19(22)15-8-3-2-4-9-15)21-27(24,25)17-12-11-14-7-5-6-10-16(14)13-17/h2-13,18-19,21-22H,1H3/t18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=78.1368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.44 g/mol  logS: -5.07427  SlogP: 2.4888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148829  Sterimol/B1: 2.48177  Sterimol/B2: 2.65575  Sterimol/B3: 5.31049
  Sterimol/B4: 8.28771  Sterimol/L: 16.5124 
 
 Surface and Volume Properties
  Accessible surface: 585.837  Positive charged surface: 330.813  Negative charged surface: 250.077  Volume: 346.625
  Hydrophobic surface: 478.269  Hydrophilic surface: 107.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.