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ASINEX-ZINC00886431

 MMsINC code: MMs00208102
Type: Neutral
Formula: C22H23ClN2O3S
SMILES:   Clc1c2NC(C3C(C=CC3)c2ccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChI:   InChI=1/C22H23ClN2O3S/c23-20-6-2-5-19-17-3-1-4-18(17)21(24-22(19)20)15-7-9-16(10-8-15)29(26,27)25-11-13-28-14-12-25/h1-3,5-10,17-18,21,24H,4,11-14H2/t17-,18+,21-/m1/s1

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Potential Energy
Epot(MMFF94)=137.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.956 g/mol  logS: -4.55991  SlogP: 4.2829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1463  Sterimol/B1: 2.39801  Sterimol/B2: 4.33456  Sterimol/B3: 5.7847
  Sterimol/B4: 7.9274  Sterimol/L: 14.9533 
 
 Surface and Volume Properties
  Accessible surface: 645.091  Positive charged surface: 386.22  Negative charged surface: 258.872  Volume: 383.25
  Hydrophobic surface: 532.165  Hydrophilic surface: 112.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.