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PUBCHEM-ZINC04800667

 MMsINC code: MMs03173350
Type: Neutral
Formula: C25H24O3S
SMILES:   S(OCC1C2c3c(C(c4c2cccc4)C1C)cccc3)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C25H24O3S/c1-16-11-13-18(14-12-16)29(26,27)28-15-23-17(2)24-19-7-3-5-9-21(19)25(23)22-10-6-4-8-20(22)24/h3-14,17,23-25H,15H2,1-2H3/t17-,23+,24-,25+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.53 g/mol  logS: -7.01348  SlogP: 5.24362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237712  Sterimol/B1: 3.581  Sterimol/B2: 4.29632  Sterimol/B3: 5.56822
  Sterimol/B4: 7.52669  Sterimol/L: 16.0037 
 
 Surface and Volume Properties
  Accessible surface: 598.932  Positive charged surface: 339.537  Negative charged surface: 259.395  Volume: 384
  Hydrophobic surface: 513.132  Hydrophilic surface: 85.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.