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PUBCHEM-ZINC02617395

 MMsINC code: MMs02907586
Type: Neutral
Formula: C31H32N2O5S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OCC(=O)c1cc(n(c1C)-c1cc(C)c(cc1)C)C)=
O)c1cc(C)c(cc1)C
InChI:   InChI=1/C31H32N2O5S/c1-19-7-13-27(15-21(19)3)33-23(5)17-29(24(33)6)30(34)18-38-31(35)25-9-11-26(12-10-25)32-39(36,37)28-14-8-20(2)22(4)16-28/h7-17,32H,18H2,1-6H3

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Potential Energy
Epot(MMFF94)=143.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.672 g/mol  logS: -8.21125  SlogP: 6.16832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527181  Sterimol/B1: 3.23529  Sterimol/B2: 5.32024  Sterimol/B3: 5.43037
  Sterimol/B4: 6.80057  Sterimol/L: 24.5873 
 
 Surface and Volume Properties
  Accessible surface: 889.26  Positive charged surface: 511.444  Negative charged surface: 377.816  Volume: 522.875
  Hydrophobic surface: 733.601  Hydrophilic surface: 155.659
 
 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.