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ENAMINE-ZINC02636429

 MMsINC code: MMs01265925
Type: Ionized
Formula: C14H7Cl2F3NO4S-
SMILES:   Clc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)cc1C(=O)[O-]
InChI:   InChI=1/C14H8Cl2F3NO4S/c15-11-4-2-8(6-9(11)13(21)22)25(23,24)20-7-1-3-12(16)10(5-7)14(17,18)19/h1-6,20H,(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.179 g/mol  logS: -5.8017  SlogP: 3.488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.374656  Sterimol/B1: 2.45431  Sterimol/B2: 4.92995  Sterimol/B3: 5.45987
  Sterimol/B4: 6.1864  Sterimol/L: 12.1421 
 
 Surface and Volume Properties
  Accessible surface: 529.714  Positive charged surface: 133.065  Negative charged surface: 396.649  Volume: 291.375
  Hydrophobic surface: 275.291  Hydrophilic surface: 254.423
 
 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:


MMs01265924
ENAMINE-ZINC02636429