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ENAMINE-ZINC02635977

 MMsINC code: MMs01265604
Type: Ionized
Formula: C14H6Cl3F3NO4S-
SMILES:   Clc1cc(Cl)cc(C(=O)[O-])c1NS(=O)(=O)c1cc(C(F)(F)F)c(Cl)cc1
InChI:   InChI=1/C14H7Cl3F3NO4S/c15-6-3-8(13(22)23)12(11(17)4-6)21-26(24,25)7-1-2-10(16)9(5-7)14(18,19)20/h1-5,21H,(H,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.624 g/mol  logS: -6.53599  SlogP: 4.1414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.341226  Sterimol/B1: 3.64855  Sterimol/B2: 4.50216  Sterimol/B3: 4.91431
  Sterimol/B4: 7.01292  Sterimol/L: 12.1566 
 
 Surface and Volume Properties
  Accessible surface: 526.353  Positive charged surface: 104.365  Negative charged surface: 421.988  Volume: 308.125
  Hydrophobic surface: 315.051  Hydrophilic surface: 211.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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: 1
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Parent related molecule:


MMs01265603
ENAMINE-ZINC02635977