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ASINEX-ZINC01363608

 MMsINC code: MMs00247650
Type: Neutral
Formula: C20H17ClF3N3O3S
SMILES:   Clc1ccc(cc1)-c1nc(on1)C1CCCN(S(=O)(=O)c2cc(ccc2)C(F)(F)F)C1
InChI:   InChI=1/C20H17ClF3N3O3S/c21-16-8-6-13(7-9-16)18-25-19(30-26-18)14-3-2-10-27(12-14)31(28,29)17-5-1-4-15(11-17)20(22,23)24/h1,4-9,11,14H,2-3,10,12H2/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.887 g/mol  logS: -7.14444  SlogP: 5.2886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077372  Sterimol/B1: 2.62823  Sterimol/B2: 4.81851  Sterimol/B3: 5.68811
  Sterimol/B4: 7.03903  Sterimol/L: 17.6392 
 
 Surface and Volume Properties
  Accessible surface: 667.025  Positive charged surface: 276.324  Negative charged surface: 390.701  Volume: 377.5
  Hydrophobic surface: 471.213  Hydrophilic surface: 195.812
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.