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OTAVA-ZINC06148099

 MMsINC code: MMs02607847
Type: Neutral
Formula: C18H14F3N3O5S
SMILES:   S=C1NC(C(C(=O)c2ccccc2)C(O)(N1)C(F)(F)F)c1cc([N+](=O)[O-])c(
O)cc1
InChI:   InChI=1/C18H14F3N3O5S/c19-18(20,21)17(27)13(15(26)9-4-2-1-3-5-9)14(22-16(30)23-17)10-6-7-12(25)11(8-10)24(28)29/h1-8,13-14,25,27H,(H2,22,23,30)/t13-,14+,17-/m1/s1

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Potential Energy
Epot(MMFF94)=94.3817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.386 g/mol  logS: -5.95813  SlogP: 3.0846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271891  Sterimol/B1: 2.3684  Sterimol/B2: 3.29016  Sterimol/B3: 5.78619
  Sterimol/B4: 9.72179  Sterimol/L: 13.2116 
 
 Surface and Volume Properties
  Accessible surface: 583.494  Positive charged surface: 238.229  Negative charged surface: 345.265  Volume: 344.875
  Hydrophobic surface: 238.522  Hydrophilic surface: 344.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.