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ENAMINE-ZINC03329016

 MMsINC code: MMs01375394
Type: Neutral
Formula: C13H7ClF4N2O4S
SMILES:   Clc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])c(F)cc2)cc1C(F)(F)F
InChI:   InChI=1/C13H7ClF4N2O4S/c14-10-3-2-8(6-9(10)13(16,17)18)25(23,24)19-7-1-4-11(15)12(5-7)20(21)22/h1-6,19H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.72 g/mol  logS: -5.92277  SlogP: 4.5184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300237  Sterimol/B1: 2.62853  Sterimol/B2: 4.89588  Sterimol/B3: 5.42709
  Sterimol/B4: 6.39735  Sterimol/L: 12.514 
 
 Surface and Volume Properties
  Accessible surface: 513.404  Positive charged surface: 145.081  Negative charged surface: 368.323  Volume: 275.25
  Hydrophobic surface: 263.338  Hydrophilic surface: 250.066
 
 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.