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PUBCHEM-ZINC06452824

 MMsINC code: MMs03741481
Type: Neutral
Formula: C14H14F3N3O5S
SMILES:   S(CC(=O)N1CCCCC1)c1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])C(F)(F)
F
InChI:   InChI=1/C14H14F3N3O5S/c15-14(16,17)9-6-10(19(22)23)13(11(7-9)20(24)25)26-8-12(21)18-4-2-1-3-5-18/h6-7H,1-5,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.342 g/mol  logS: -5.86402  SlogP: 3.9379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938284  Sterimol/B1: 3.45714  Sterimol/B2: 4.37178  Sterimol/B3: 4.53841
  Sterimol/B4: 5.90434  Sterimol/L: 15.957 
 
 Surface and Volume Properties
  Accessible surface: 562.839  Positive charged surface: 247.888  Negative charged surface: 314.951  Volume: 298
  Hydrophobic surface: 280.563  Hydrophilic surface: 282.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.