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CHEMDIV-ZINC03028672

 MMsINC code: MMs00904787
Type: Neutral
Formula: C30H25F3N2O5S
SMILES:   S(=O)(=O)(N(Cc1ccc(cc1)C(OCC)=O)Cc1ccc(F)cc1)c1cc(ccc1F)C(=O
)Nc1ccccc1F
InChI:   InChI=1/C30H25F3N2O5S/c1-2-40-30(37)22-11-7-20(8-12-22)18-35(19-21-9-14-24(31)15-10-21)41(38,39)28-17-23(13-16-26(28)33)29(36)34-27-6-4-3-5-25(27)32/h3-17H,2,18-19H2,1H3,(H,34,36)

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Potential Energy
Epot(MMFF94)=112.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 582.599 g/mol  logS: -8.39811  SlogP: 6.4568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122209  Sterimol/B1: 2.23432  Sterimol/B2: 2.44541  Sterimol/B3: 7.67352
  Sterimol/B4: 13.1675  Sterimol/L: 20.4458 
 
 Surface and Volume Properties
  Accessible surface: 842.677  Positive charged surface: 445.563  Negative charged surface: 397.113  Volume: 502.75
  Hydrophobic surface: 685.219  Hydrophilic surface: 157.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.