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ENAMINE-ZINC03481264

 MMsINC code: MMs01466160
Type: Neutral
Formula: C17H23ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(OCC(=O)NC(C)(C)C)=O)cc1
InChI:   InChI=1/C17H23ClN2O5S/c1-17(2,3)19-15(21)11-25-16(22)14-5-4-10-20(14)26(23,24)13-8-6-12(18)7-9-13/h6-9,14H,4-5,10-11H2,1-3H3,(H,19,21)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=71.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.899 g/mol  logS: -4.14748  SlogP: 1.951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628795  Sterimol/B1: 2.71317  Sterimol/B2: 3.69027  Sterimol/B3: 5.32127
  Sterimol/B4: 7.10057  Sterimol/L: 18.8178 
 
 Surface and Volume Properties
  Accessible surface: 652.792  Positive charged surface: 377.547  Negative charged surface: 275.245  Volume: 352.875
  Hydrophobic surface: 497.776  Hydrophilic surface: 155.016
 
 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.