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PUBCHEM-ZINC06088396

 MMsINC code: MMs03534313
Type: Neutral
Formula: C24H18F3N7O3S2
SMILES:   s1c2c(nc1N1N=C(C(F)(F)F)C(C(Nc3ccc(S(=O)(=O)Nc4nc(ccn4)C)cc3
)=C)C1=O)cccc2
InChI:   InChI=1/C24H18F3N7O3S2/c1-13-11-12-28-22(29-13)33-39(36,37)16-9-7-15(8-10-16)30-14(2)19-20(24(25,26)27)32-34(21(19)35)23-31-17-5-3-4-6-18(17)38-23/h3-12,19,30H,2H2,1H3,(H,28,29,33)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=97.5859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 573.58 g/mol  logS: -7.92659  SlogP: 5.12232  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0963998  Sterimol/B1: 2.0985  Sterimol/B2: 3.62546  Sterimol/B3: 5.12171
  Sterimol/B4: 11.4441  Sterimol/L: 17.1166 
 
 Surface and Volume Properties
  Accessible surface: 811.464  Positive charged surface: 388.466  Negative charged surface: 422.999  Volume: 458.875
  Hydrophobic surface: 501.642  Hydrophilic surface: 309.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.