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ENAMINE-ZINC02641998

 MMsINC code: MMs01269559
Type: Ionized
Formula: C18H19ClNO4S-
SMILES:   Clc1ccccc1C(NS(=O)(=O)c1c(cc(cc1C)C)C)CC(=O)[O-]
InChI:   InChI=1/C18H20ClNO4S/c1-11-8-12(2)18(13(3)9-11)25(23,24)20-16(10-17(21)22)14-6-4-5-7-15(14)19/h4-9,16,20H,10H2,1-3H3,(H,21,22)/p-1/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=16.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.872 g/mol  logS: -4.65812  SlogP: 2.52036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312909  Sterimol/B1: 3.31903  Sterimol/B2: 4.74827  Sterimol/B3: 5.92868
  Sterimol/B4: 6.372  Sterimol/L: 14.4531 
 
 Surface and Volume Properties
  Accessible surface: 542.752  Positive charged surface: 263.066  Negative charged surface: 279.687  Volume: 340.875
  Hydrophobic surface: 410.296  Hydrophilic surface: 132.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01269558
ENAMINE-ZINC02641998