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ASINEX-ZINC01363602

 MMsINC code: MMs00247648
Type: Neutral
Formula: C20H17ClF3N3O3S
SMILES:   Clc1ccc(cc1)-c1nc(on1)C1CCCN(S(=O)(=O)c2ccccc2C(F)(F)F)C1
InChI:   InChI=1/C20H17ClF3N3O3S/c21-15-9-7-13(8-10-15)18-25-19(30-26-18)14-4-3-11-27(12-14)31(28,29)17-6-2-1-5-16(17)20(22,23)24/h1-2,5-10,14H,3-4,11-12H2/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=80.8067 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: 0.103547  Sterimol/B1: 2.67369  Sterimol/B2: 2.93957  Sterimol/B3: 5.98797
  Sterimol/B4: 7.86174  Sterimol/L: 18.9414 
 
 Surface and Volume Properties
  Accessible surface: 663.553  Positive charged surface: 292.001  Negative charged surface: 371.552  Volume: 377
  Hydrophobic surface: 498.135  Hydrophilic surface: 165.418
 
 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.