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IFLAB-ZINC03833026

 MMsINC code: MMs02005423
Type: Neutral
Formula: C13H8ClF3N2O4S
SMILES:   Clc1ccc(S(=O)(=O)Nc2ccc(cc2[N+](=O)[O-])C(F)(F)F)cc1
InChI:   InChI=1/C13H8ClF3N2O4S/c14-9-2-4-10(5-3-9)24(22,23)18-11-6-1-8(13(15,16)17)7-12(11)19(20)21/h1-7,18H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.73 g/mol  logS: -5.62779  SlogP: 4.3793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247622  Sterimol/B1: 4.0626  Sterimol/B2: 4.49807  Sterimol/B3: 4.95632
  Sterimol/B4: 5.59727  Sterimol/L: 12.813 
 
 Surface and Volume Properties
  Accessible surface: 512.66  Positive charged surface: 135.661  Negative charged surface: 376.999  Volume: 268.375
  Hydrophobic surface: 266.549  Hydrophilic surface: 246.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.