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PUBCHEM-ZINC01074297

 MMsINC code: MMs02764624
Type: Neutral
Formula: C21H20Cl2F3N3O3S
SMILES:   Clc1cc(Cl)c(S(=O)(=O)N(C)C)cc1C(=O)NCCc1c2c([nH]c1C)c(ccc2)C
(F)(F)F
InChI:   InChI=1/C21H20Cl2F3N3O3S/c1-11-12(13-5-4-6-15(19(13)28-11)21(24,25)26)7-8-27-20(30)14-9-18(17(23)10-16(14)22)33(31,32)29(2)3/h4-6,9-10,28H,7-8H2,1-3H3,(H,27,30)

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Potential Energy
Epot(MMFF94)=90.0827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.375 g/mol  logS: -6.40236  SlogP: 5.33619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668279  Sterimol/B1: 2.38951  Sterimol/B2: 3.66178  Sterimol/B3: 5.61965
  Sterimol/B4: 7.81227  Sterimol/L: 20.3445 
 
 Surface and Volume Properties
  Accessible surface: 726.294  Positive charged surface: 347.59  Negative charged surface: 373.709  Volume: 416.625
  Hydrophobic surface: 522.375  Hydrophilic surface: 203.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.