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ENAMINE-ZINC02642000

 MMsINC code: MMs01269561
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-/m1/s1

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Potential Energy
Epot(MMFF94)=16.0442 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: 0.173751  Sterimol/B1: 3.50322  Sterimol/B2: 4.5559  Sterimol/B3: 5.33981
  Sterimol/B4: 5.75684  Sterimol/L: 15.3282 
 
 Surface and Volume Properties
  Accessible surface: 567.477  Positive charged surface: 281.129  Negative charged surface: 286.348  Volume: 338.875
  Hydrophobic surface: 449.182  Hydrophilic surface: 118.295
 
 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:


MMs01269560
ENAMINE-ZINC02642000