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ENAMINE-ZINC02637452

 MMsINC code: MMs01266619
Type: Ionized
Formula: C14H6Cl3F3NO4S-
SMILES:   Clc1cc(Cl)c(S(=O)(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)cc1C(=O)[O-]
InChI:   InChI=1/C14H7Cl3F3NO4S/c15-9-2-1-6(3-8(9)14(18,19)20)21-26(24,25)12-4-7(13(22)23)10(16)5-11(12)17/h1-5,21H,(H,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3627 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: 0.0902058  Sterimol/B1: 3.05525  Sterimol/B2: 4.36246  Sterimol/B3: 4.65582
  Sterimol/B4: 5.81672  Sterimol/L: 14.9734 
 
 Surface and Volume Properties
  Accessible surface: 560.363  Positive charged surface: 114.508  Negative charged surface: 445.855  Volume: 307
  Hydrophobic surface: 314.288  Hydrophilic surface: 246.075
 
 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:


MMs01266618
ENAMINE-ZINC02637452