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IFLAB-ZINC01475614

 MMsINC code: MMs01984776
Type: Neutral
Formula: C11H10F3NO6S2
SMILES:   S(=O)(=O)(C)c1cc([N+](=O)[O-])c(SCC(OCC(F)(F)F)=O)cc1
InChI:   InChI=1/C11H10F3NO6S2/c1-23(19,20)7-2-3-9(8(4-7)15(17)18)22-5-10(16)21-6-11(12,13)14/h2-4H,5-6H2,1H3

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Potential Energy
Epot(MMFF94)=98.4368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.328 g/mol  logS: -4.82836  SlogP: 2.6158  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0296226  Sterimol/B1: 2.09138  Sterimol/B2: 2.57952  Sterimol/B3: 4.25551
  Sterimol/B4: 6.99974  Sterimol/L: 17.3961 
 
 Surface and Volume Properties
  Accessible surface: 541.096  Positive charged surface: 195.309  Negative charged surface: 345.787  Volume: 264.375
  Hydrophobic surface: 226.886  Hydrophilic surface: 314.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.