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PUBCHEM-ZINC02162893

 MMsINC code: MMs02878077
Type: Neutral
Formula: C20H15ClF3N3O4S
SMILES:   Clc1ccc(N(S(=O)(=O)c2ccccc2)CC(=O)N\N=C\c2occc2)cc1C(F)(F)F
InChI:   InChI=1/C20H15ClF3N3O4S/c21-18-9-8-14(11-17(18)20(22,23)24)27(32(29,30)16-6-2-1-3-7-16)13-19(28)26-25-12-15-5-4-10-31-15/h1-12H,13H2,(H,26,28)/b25-12+

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Potential Energy
Epot(MMFF94)=126.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.87 g/mol  logS: -6.84442  SlogP: 4.6089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555343  Sterimol/B1: 2.9262  Sterimol/B2: 2.97715  Sterimol/B3: 4.86154
  Sterimol/B4: 10.5996  Sterimol/L: 18.834 
 
 Surface and Volume Properties
  Accessible surface: 696.463  Positive charged surface: 275.704  Negative charged surface: 420.759  Volume: 384
  Hydrophobic surface: 468.868  Hydrophilic surface: 227.595
 
 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: no related molecules available.