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ENAMINE-ZINC04905139

 MMsINC code: MMs01563611
Type: Neutral
Formula: C15H14ClFN2O4S
SMILES:   Clc1cccc(F)c1CN(C)c1ccc(S(=O)(=O)C)cc1[N+](=O)[O-]
InChI:   InChI=1/C15H14ClFN2O4S/c1-18(9-11-12(16)4-3-5-13(11)17)14-7-6-10(24(2,22)23)8-15(14)19(20)21/h3-8H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.804 g/mol  logS: -5.04038  SlogP: 3.6936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663394  Sterimol/B1: 2.36996  Sterimol/B2: 2.84359  Sterimol/B3: 5.13507
  Sterimol/B4: 6.20165  Sterimol/L: 16.6391 
 
 Surface and Volume Properties
  Accessible surface: 542.54  Positive charged surface: 242.19  Negative charged surface: 300.35  Volume: 301.125
  Hydrophobic surface: 414.288  Hydrophilic surface: 128.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.