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ASINEX-ZINC04217964

 MMsINC code: MMs00318922
Type: Neutral
Formula: C17H23ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCC(CC2)C(=O)NC(C(OCC)=O)C)cc1
InChI:   InChI=1/C17H23ClN2O5S/c1-3-25-17(22)12(2)19-16(21)13-8-10-20(11-9-13)26(23,24)15-6-4-14(18)5-7-15/h4-7,12-13H,3,8-11H2,1-2H3,(H,19,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=40.2485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.899 g/mol  logS: -3.57675  SlogP: 1.8085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371102  Sterimol/B1: 3.22818  Sterimol/B2: 3.79326  Sterimol/B3: 4.3888
  Sterimol/B4: 5.69674  Sterimol/L: 21.2078 
 
 Surface and Volume Properties
  Accessible surface: 658.435  Positive charged surface: 383.511  Negative charged surface: 274.925  Volume: 354
  Hydrophobic surface: 497.785  Hydrophilic surface: 160.65
 
 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.