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PUBCHEM-ZINC04480810

 MMsINC code: MMs03125274
Type: Neutral
Formula: C28H22O6S2
SMILES:   S(O)(=O)(=O)c1ccccc1\C=C/c1ccc(cc1)-c1ccc(cc1)\C=C/c1ccccc1S
(O)(=O)=O
InChI:   InChI=1/C28H22O6S2/c29-35(30,31)27-7-3-1-5-25(27)19-13-21-9-15-23(16-10-21)24-17-11-22(12-18-24)14-20-26-6-2-4-8-28(26)36(32,33)34/h1-20H,(H,29,30,31)(H,32,33,34)/b19-13-,20-14-

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Potential Energy
Epot(MMFF94)=163.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.61 g/mol  logS: -9.03286  SlogP: 5.0564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953342  Sterimol/B1: 2.27181  Sterimol/B2: 4.82215  Sterimol/B3: 5.88594
  Sterimol/B4: 7.18139  Sterimol/L: 19.3307 
 
 Surface and Volume Properties
  Accessible surface: 740.892  Positive charged surface: 353.227  Negative charged surface: 379.647  Volume: 451.5
  Hydrophobic surface: 526.315  Hydrophilic surface: 214.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs03125275
PUBCHEM-ZINC04480810