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ENAMINE-ZINC02977016

 MMsINC code: MMs01288815
Type: Neutral
Formula: C14H7F3N2O4S3
SMILES:   s1c2c(nc1Sc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])cccc2
InChI:   InChI=1/C14H7F3N2O4S3/c15-14(16,17)26(22,23)8-5-6-12(10(7-8)19(20)21)25-13-18-9-3-1-2-4-11(9)24-13/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.412 g/mol  logS: -7.58686  SlogP: 5.0691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835631  Sterimol/B1: 3.80805  Sterimol/B2: 4.18659  Sterimol/B3: 4.78568
  Sterimol/B4: 4.99415  Sterimol/L: 17.1886 
 
 Surface and Volume Properties
  Accessible surface: 551.249  Positive charged surface: 160.604  Negative charged surface: 390.646  Volume: 298.5
  Hydrophobic surface: 298.983  Hydrophilic surface: 252.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.