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PUBCHEM-ZINC03295640

 MMsINC code: MMs03011247
Type: Neutral
Formula: C30H27FN2O5S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(OCC(=O)c1cc(n(c1C)-c1ccccc1)C)=O)cccc2
)c1ccccc1F
InChI:   InChI=1/C30H27FN2O5S/c1-20-16-25(21(2)33(20)24-12-4-3-5-13-24)28(34)19-38-30(35)27-17-22-10-6-7-11-23(22)18-32(27)39(36,37)29-15-9-8-14-26(29)31/h3-16,27H,17-19H2,1-2H3/t27-/m1/s1

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Potential Energy
Epot(MMFF94)=139.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.619 g/mol  logS: -6.84048  SlogP: 5.04131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051563  Sterimol/B1: 3.89571  Sterimol/B2: 4.11431  Sterimol/B3: 5.62399
  Sterimol/B4: 7.17792  Sterimol/L: 22.3196 
 
 Surface and Volume Properties
  Accessible surface: 816.813  Positive charged surface: 456.688  Negative charged surface: 360.125  Volume: 494.75
  Hydrophobic surface: 713.602  Hydrophilic surface: 103.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.