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CHEMBRIDGE-ZINC05009952

 MMsINC code: MMs00825880
Type: Neutral
Formula: C18H17ClN2O2S
SMILES:   Clc1ccc(\N=C\2/SC(Cc3ccc(OCC)cc3)C(=O)N/2)cc1
InChI:   InChI=1/C18H17ClN2O2S/c1-2-23-15-9-3-12(4-10-15)11-16-17(22)21-18(24-16)20-14-7-5-13(19)6-8-14/h3-10,16H,2,11H2,1H3,(H,20,21,22)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=51.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.865 g/mol  logS: -6.20698  SlogP: 4.20047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257838  Sterimol/B1: 2.34997  Sterimol/B2: 3.40601  Sterimol/B3: 4.15382
  Sterimol/B4: 5.46034  Sterimol/L: 21.3074 
 
 Surface and Volume Properties
  Accessible surface: 617.011  Positive charged surface: 314.948  Negative charged surface: 302.064  Volume: 327.25
  Hydrophobic surface: 481.55  Hydrophilic surface: 135.461
 
 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.