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ENAMINE-ZINC03531087

 MMsINC code: MMs01493774
Type: Neutral
Formula: C20H19Cl2NO6S
SMILES:   Clc1cc(Cl)ccc1COc1ccccc1C(OCC(=O)NC1CCS(=O)(=O)C1)=O
InChI:   InChI=1/C20H19Cl2NO6S/c21-14-6-5-13(17(22)9-14)10-28-18-4-2-1-3-16(18)20(25)29-11-19(24)23-15-7-8-30(26,27)12-15/h1-6,9,15H,7-8,10-12H2,(H,23,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.345 g/mol  logS: -5.68782  SlogP: 3.2989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202709  Sterimol/B1: 2.49248  Sterimol/B2: 3.40378  Sterimol/B3: 3.84559
  Sterimol/B4: 11.8503  Sterimol/L: 20.1112 
 
 Surface and Volume Properties
  Accessible surface: 723.62  Positive charged surface: 340.956  Negative charged surface: 382.664  Volume: 390.75
  Hydrophobic surface: 574.603  Hydrophilic surface: 149.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.