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ASINEX-ZINC01363622

 MMsINC code: MMs00247656
Type: Neutral
Formula: C20H17ClF3N3O3S
SMILES:   Clc1ccc(cc1)-c1nc(on1)C1CCCN(S(=O)(=O)c2ccc(cc2)C(F)(F)F)C1
InChI:   InChI=1/C20H17ClF3N3O3S/c21-16-7-3-13(4-8-16)18-25-19(30-26-18)14-2-1-11-27(12-14)31(28,29)17-9-5-15(6-10-17)20(22,23)24/h3-10,14H,1-2,11-12H2/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=83.9153 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: 0.0571262  Sterimol/B1: 2.45751  Sterimol/B2: 3.94999  Sterimol/B3: 5.43555
  Sterimol/B4: 7.22806  Sterimol/L: 20.6425 
 
 Surface and Volume Properties
  Accessible surface: 683.711  Positive charged surface: 286.919  Negative charged surface: 396.793  Volume: 377.375
  Hydrophobic surface: 482.249  Hydrophilic surface: 201.462
 
 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.