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PUBCHEM-ZINC04818964

 MMsINC code: MMs03174848
Type: Neutral
Formula: C13H16F3N3O5S
SMILES:   S(=O)(=O)(C(F)(F)F)c1cc([N+](=O)[O-])c(NCC(=O)N(CC)CC)cc1
InChI:   InChI=1/C13H16F3N3O5S/c1-3-18(4-2)12(20)8-17-10-6-5-9(7-11(10)19(21)22)25(23,24)13(14,15)16/h5-7,17H,3-4,8H2,1-2H3

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Potential Energy
Epot(MMFF94)=122.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.347 g/mol  logS: -3.97221  SlogP: 2.5885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519468  Sterimol/B1: 2.27725  Sterimol/B2: 2.53647  Sterimol/B3: 4.64795
  Sterimol/B4: 8.08231  Sterimol/L: 16.9015 
 
 Surface and Volume Properties
  Accessible surface: 572.018  Positive charged surface: 246.271  Negative charged surface: 325.747  Volume: 298.625
  Hydrophobic surface: 256.783  Hydrophilic surface: 315.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.