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ENAMINE-ZINC02659318

 MMsINC code: MMs01281108
Type: Tautomer
Formula: C20H16ClF3N3O3S-
SMILES:   Clc1cc(cnc1-n1c(C)c(cc1C)C(=O)N=S(=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)/p-1

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Potential Energy
Epot(MMFF94)=89.6304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.879 g/mol  logS: -5.7081  SlogP: 5.68406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901701  Sterimol/B1: 2.4572  Sterimol/B2: 2.55976  Sterimol/B3: 6.19486
  Sterimol/B4: 7.7256  Sterimol/L: 18.5593 
 
 Surface and Volume Properties
  Accessible surface: 681.181  Positive charged surface: 285.169  Negative charged surface: 396.012  Volume: 381.625
  Hydrophobic surface: 476.328  Hydrophilic surface: 204.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs01281107
ENAMINE-ZINC02659318