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ASINEX-ZINC04957334

 MMsINC code: MMs00413279
Type: Ionized
Formula: C15H10ClF3NO4S-
SMILES:   Clc1ccc(N(S(=O)(=O)c2ccccc2)CC(=O)[O-])cc1C(F)(F)F
InChI:   InChI=1/C15H11ClF3NO4S/c16-13-7-6-10(8-12(13)15(17,18)19)20(9-14(21)22)25(23,24)11-4-2-1-3-5-11/h1-8H,9H2,(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.761 g/mol  logS: -5.16943  SlogP: 2.6155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166335  Sterimol/B1: 2.82598  Sterimol/B2: 3.87939  Sterimol/B3: 4.25128
  Sterimol/B4: 8.59398  Sterimol/L: 13.6429 
 
 Surface and Volume Properties
  Accessible surface: 530.838  Positive charged surface: 174.491  Negative charged surface: 356.347  Volume: 298.75
  Hydrophobic surface: 309.804  Hydrophilic surface: 221.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00413278
ASINEX-ZINC04957334