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ENAMINE-ZINC03293709

 MMsINC code: MMs01354736
Type: Neutral
Formula: C19H20ClNO4S
SMILES:   Clc1cc(C)c(OC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChI:   InChI=1/C19H20ClNO4S/c1-14-13-16(20)7-10-18(14)25-19(22)15-5-8-17(9-6-15)26(23,24)21-11-3-2-4-12-21/h5-10,13H,2-4,11-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.891 g/mol  logS: -5.06141  SlogP: 4.04222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580977  Sterimol/B1: 2.61816  Sterimol/B2: 2.9661  Sterimol/B3: 4.47467
  Sterimol/B4: 6.39665  Sterimol/L: 20.0349 
 
 Surface and Volume Properties
  Accessible surface: 629.034  Positive charged surface: 338.777  Negative charged surface: 290.257  Volume: 348
  Hydrophobic surface: 550.362  Hydrophilic surface: 78.672
 
 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.