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ENAMINE-ZINC03392031

 MMsINC code: MMs01414112
Type: Neutral
Formula: C21H25ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)N(CC)CC)cc1C(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C21H25ClN2O5S/c1-4-24(5-2)30(27,28)17-11-12-19(22)18(13-17)21(26)29-14-20(25)23-15(3)16-9-7-6-8-10-16/h6-13,15H,4-5,14H2,1-3H3,(H,23,25)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=68.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.959 g/mol  logS: -5.33656  SlogP: 3.5002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434369  Sterimol/B1: 2.21599  Sterimol/B2: 3.15152  Sterimol/B3: 5.61095
  Sterimol/B4: 8.58028  Sterimol/L: 20.8476 
 
 Surface and Volume Properties
  Accessible surface: 729.281  Positive charged surface: 404.873  Negative charged surface: 324.407  Volume: 408
  Hydrophobic surface: 553.78  Hydrophilic surface: 175.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.