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ENAMINE-ZINC06084264

 MMsINC code: MMs01654021
Type: Neutral
Formula: C16H15FN2O5S
SMILES:   s1c(ccc1[N+](=O)[O-])C(OC(C(=O)NC(C)c1ccc(F)cc1)C)=O
InChI:   InChI=1/C16H15FN2O5S/c1-9(11-3-5-12(17)6-4-11)18-15(20)10(2)24-16(21)13-7-8-14(25-13)19(22)23/h3-10H,1-2H3,(H,18,20)/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=68.4267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.369 g/mol  logS: -5.56464  SlogP: 3.3136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485388  Sterimol/B1: 2.23131  Sterimol/B2: 2.7919  Sterimol/B3: 5.30692
  Sterimol/B4: 5.78549  Sterimol/L: 19.7753 
 
 Surface and Volume Properties
  Accessible surface: 611.663  Positive charged surface: 265.221  Negative charged surface: 346.442  Volume: 310.75
  Hydrophobic surface: 420.759  Hydrophilic surface: 190.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.