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ENAMINE-ZINC03331640

 MMsINC code: MMs01377103
Type: Neutral
Formula: C22H15ClF3N3O2S
SMILES:   Clc1cc(C(F)(F)F)c(S(=O)(=O)Nc2n(nc(c2)-c2ccccc2)-c2ccccc2)cc
1
InChI:   InChI=1/C22H15ClF3N3O2S/c23-16-11-12-20(18(13-16)22(24,25)26)32(30,31)28-21-14-19(15-7-3-1-4-8-15)27-29(21)17-9-5-2-6-10-17/h1-14,28H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.894 g/mol  logS: -7.69791  SlogP: 6.3238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152805  Sterimol/B1: 3.37706  Sterimol/B2: 4.67648  Sterimol/B3: 4.79945
  Sterimol/B4: 9.52617  Sterimol/L: 15.2111 
 
 Surface and Volume Properties
  Accessible surface: 658.036  Positive charged surface: 252.581  Negative charged surface: 405.454  Volume: 386.5
  Hydrophobic surface: 517.718  Hydrophilic surface: 140.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.