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PUBCHEM-ZINC03128002

 MMsINC code: MMs02997957
Type: Neutral
Formula: C25H24O3S
SMILES:   S(OCCC1C2c3c(C(C1)c1c2cccc1)cccc3)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C25H24O3S/c1-17-10-12-19(13-11-17)29(26,27)28-15-14-18-16-24-20-6-2-4-8-22(20)25(18)23-9-5-3-7-21(23)24/h2-13,18,24-25H,14-16H2,1H3/t18-,24-,25+/m1/s1

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Potential Energy
Epot(MMFF94)=117.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.53 g/mol  logS: -7.32693  SlogP: 5.38772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221936  Sterimol/B1: 2.6661  Sterimol/B2: 5.03308  Sterimol/B3: 6.25803
  Sterimol/B4: 7.31264  Sterimol/L: 16.5492 
 
 Surface and Volume Properties
  Accessible surface: 667.014  Positive charged surface: 372.323  Negative charged surface: 294.691  Volume: 384.25
  Hydrophobic surface: 593.816  Hydrophilic surface: 73.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.