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PUBCHEM-ZINC02910079

 MMsINC code: MMs02957878
Type: Neutral
Formula: C17H9F3N2O4S2
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])ccc2O)\C(=O)N(c2cc(ccc2)C(F)(F)F)C
1=S
InChI:   InChI=1/C17H9F3N2O4S2/c18-17(19,20)10-2-1-3-11(8-10)21-15(24)14(28-16(21)27)7-9-6-12(22(25)26)4-5-13(9)23/h1-8,23H/b14-7-

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Potential Energy
Epot(MMFF94)=135.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.395 g/mol  logS: -7.54664  SlogP: 5.0365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359419  Sterimol/B1: 2.99363  Sterimol/B2: 3.72102  Sterimol/B3: 4.63287
  Sterimol/B4: 6.88667  Sterimol/L: 16.9501 
 
 Surface and Volume Properties
  Accessible surface: 596.409  Positive charged surface: 194.366  Negative charged surface: 402.042  Volume: 321.25
  Hydrophobic surface: 249.52  Hydrophilic surface: 346.889
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.