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ENAMINE-ZINC03378728

 MMsINC code: MMs01405552
Type: Neutral
Formula: C25H21F3N2O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(C(OC2(c3c(NC2=O)c2c(cc3)cccc2)C(F)(F
)F)=O)c(cc1)C
InChI:   InChI=1/C25H21F3N2O6S/c1-15-6-8-17(37(33,34)30-10-12-35-13-11-30)14-19(15)22(31)36-24(25(26,27)28)20-9-7-16-4-2-3-5-18(16)21(20)29-23(24)32/h2-9,14H,10-13H2,1H3,(H,29,32)/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=137.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.511 g/mol  logS: -7.52527  SlogP: 4.46722  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125814  Sterimol/B1: 2.46004  Sterimol/B2: 4.92264  Sterimol/B3: 5.60278
  Sterimol/B4: 8.29181  Sterimol/L: 18.5983 
 
 Surface and Volume Properties
  Accessible surface: 730.704  Positive charged surface: 386.14  Negative charged surface: 337.018  Volume: 431.875
  Hydrophobic surface: 518.663  Hydrophilic surface: 212.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.