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ENAMINE-ZINC06654008

 MMsINC code: MMs01694009
Type: Neutral
Formula: C20H24ClNO4S
SMILES:   Clc1ccc(cc1)C(NS(=O)(=O)c1c(C)c(cc(C)c1C)C)CC(OC)=O
InChI:   InChI=1/C20H24ClNO4S/c1-12-10-13(2)15(4)20(14(12)3)27(24,25)22-18(11-19(23)26-5)16-6-8-17(21)9-7-16/h6-10,18,22H,11H2,1-5H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=93.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.934 g/mol  logS: -5.28392  SlogP: 4.25188  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.217919  Sterimol/B1: 2.37562  Sterimol/B2: 2.85347  Sterimol/B3: 6.3827
  Sterimol/B4: 9.55979  Sterimol/L: 16.4488 
 
 Surface and Volume Properties
  Accessible surface: 610.376  Positive charged surface: 342.077  Negative charged surface: 268.299  Volume: 371.125
  Hydrophobic surface: 539.526  Hydrophilic surface: 70.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.