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ENAMINE-ZINC02659318

 MMsINC code: MMs01281107
Type: Neutral
Formula: C20H17ClF3N3O3S
SMILES:   Clc1cc(cnc1-n1c(C)c(cc1C)C(=O)NS(=O)(=O)c1ccc(cc1)C)C(F)(F)F
InChI:   InChI=1/C20H17ClF3N3O3S/c1-11-4-6-15(7-5-11)31(29,30)26-19(28)16-8-12(2)27(13(16)3)18-17(21)9-14(10-25-18)20(22,23)24/h4-10H,1-3H3,(H,26,28)

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Potential Energy
Epot(MMFF94)=69.7695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.887 g/mol  logS: -5.68371  SlogP: 4.89996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813335  Sterimol/B1: 2.37943  Sterimol/B2: 3.12124  Sterimol/B3: 5.45837
  Sterimol/B4: 7.86676  Sterimol/L: 18.4001 
 
 Surface and Volume Properties
  Accessible surface: 682.058  Positive charged surface: 292.893  Negative charged surface: 389.165  Volume: 381.375
  Hydrophobic surface: 472.131  Hydrophilic surface: 209.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01281108
ENAMINE-ZINC02659318