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ASINEX-ZINC01363269

 MMsINC code: MMs00247502
Type: Neutral
Formula: C21H22ClN3O3S
SMILES:   Clc1cc(S(=O)(=O)N2CC(CCC2)c2onc(n2)-c2ccc(cc2)C)ccc1C
InChI:   InChI=1/C21H22ClN3O3S/c1-14-5-8-16(9-6-14)20-23-21(28-24-20)17-4-3-11-25(13-17)29(26,27)18-10-7-15(2)19(22)12-18/h5-10,12,17H,3-4,11,13H2,1-2H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=72.2379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.944 g/mol  logS: -6.72228  SlogP: 4.57514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615852  Sterimol/B1: 3.87488  Sterimol/B2: 4.51283  Sterimol/B3: 4.85505
  Sterimol/B4: 7.18499  Sterimol/L: 18.7697 
 
 Surface and Volume Properties
  Accessible surface: 686.29  Positive charged surface: 362.375  Negative charged surface: 323.914  Volume: 383.625
  Hydrophobic surface: 583.093  Hydrophilic surface: 103.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.