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ENAMINE-ZINC03342401

 MMsINC code: MMs01383919
Type: Neutral
Formula: C17H12ClF6NO4S
SMILES:   Clc1ccccc1C(NS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CC(O)=O
InChI:   InChI=1/C17H12ClF6NO4S/c18-13-4-2-1-3-12(13)14(8-15(26)27)25-30(28,29)11-6-9(16(19,20)21)5-10(7-11)17(22,23)24/h1-7,14,25H,8H2,(H,26,27)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=49.3104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.793 g/mol  logS: -5.71591  SlogP: 5.5904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182465  Sterimol/B1: 3.35132  Sterimol/B2: 3.5951  Sterimol/B3: 5.954
  Sterimol/B4: 6.18121  Sterimol/L: 15.1684 
 
 Surface and Volume Properties
  Accessible surface: 585.158  Positive charged surface: 191.604  Negative charged surface: 393.554  Volume: 340
  Hydrophobic surface: 255.097  Hydrophilic surface: 330.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01383920
ENAMINE-ZINC03342401