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NCID-ZINC04642502

 MMsINC code: MMs02392375
Type: Neutral
Formula: C23H21NO6S
SMILES:   S(=O)(=O)(Nc1cc(C(C(=O)c2ccccc2)C(OCC)=O)c(O)cc1)c1ccccc1
InChI:   InChI=1/C23H21NO6S/c1-2-30-23(27)21(22(26)16-9-5-3-6-10-16)19-15-17(13-14-20(19)25)24-31(28,29)18-11-7-4-8-12-18/h3-15,21,24-25H,2H2,1H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=87.2205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.488 g/mol  logS: -5.42899  SlogP: 3.7226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183349  Sterimol/B1: 2.5456  Sterimol/B2: 2.9215  Sterimol/B3: 6.78644
  Sterimol/B4: 8.17786  Sterimol/L: 14.5002 
 
 Surface and Volume Properties
  Accessible surface: 680.235  Positive charged surface: 391.782  Negative charged surface: 288.453  Volume: 394
  Hydrophobic surface: 501.917  Hydrophilic surface: 178.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.