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PUBCHEM-ZINC03136843

 MMsINC code: MMs03000106
Type: Neutral
Formula: C25H26O3S
SMILES:   S(OCCc1c2CCc3ccc(CCc(c1)cc2)cc3)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C25H26O3S/c1-19-2-14-25(15-3-19)29(26,27)28-17-16-24-18-22-9-8-20-4-6-21(7-5-20)10-12-23(24)13-11-22/h2-7,11,13-15,18H,8-10,12,16-17H2,1H3

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Potential Energy
Epot(MMFF94)=278.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.546 g/mol  logS: -7.42052  SlogP: 4.82667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111942  Sterimol/B1: 2.69955  Sterimol/B2: 3.33021  Sterimol/B3: 4.92287
  Sterimol/B4: 7.48742  Sterimol/L: 16.8301 
 
 Surface and Volume Properties
  Accessible surface: 617.459  Positive charged surface: 362.396  Negative charged surface: 255.063  Volume: 385.375
  Hydrophobic surface: 543.712  Hydrophilic surface: 73.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.