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ENAMINE-ZINC03333152

 MMsINC code: MMs01378034
Type: Neutral
Formula: C28H34N2O4S2
SMILES:   s1c(ccc1S(=O)(=O)N1CCCCC1)CC(=O)Nc1ccc(Oc2ccc(cc2)C(CC)(C)C)
cc1
InChI:   InChI=1/C28H34N2O4S2/c1-4-28(2,3)21-8-12-23(13-9-21)34-24-14-10-22(11-15-24)29-26(31)20-25-16-17-27(35-25)36(32,33)30-18-6-5-7-19-30/h8-17H,4-7,18-20H2,1-3H3,(H,29,31)

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Potential Energy
Epot(MMFF94)=131.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.722 g/mol  logS: -8.51949  SlogP: 6.58377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264058  Sterimol/B1: 2.8585  Sterimol/B2: 4.12069  Sterimol/B3: 4.19006
  Sterimol/B4: 7.75024  Sterimol/L: 26.2455 
 
 Surface and Volume Properties
  Accessible surface: 857.576  Positive charged surface: 536.111  Negative charged surface: 321.466  Volume: 496.125
  Hydrophobic surface: 710.636  Hydrophilic surface: 146.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.