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PUBCHEM-ZINC06069330

 MMsINC code: MMs03522229
Type: Neutral
Formula: C20H16O3S
SMILES:   S(O)(=O)(=O)c1c2c(ccc1)c(c1c(ccc3c1cccc3)c2C)C
InChI:   InChI=1/C20H16O3S/c1-12-15-8-5-9-18(24(21,22)23)20(15)13(2)16-11-10-14-6-3-4-7-17(14)19(12)16/h3-11H,1-2H3,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=163.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.411 g/mol  logS: -8.01643  SlogP: 4.44404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331082  Sterimol/B1: 2.42944  Sterimol/B2: 2.54264  Sterimol/B3: 3.73875
  Sterimol/B4: 7.44679  Sterimol/L: 15.4395 
 
 Surface and Volume Properties
  Accessible surface: 514.653  Positive charged surface: 231.936  Negative charged surface: 253.396  Volume: 301.125
  Hydrophobic surface: 413.794  Hydrophilic surface: 100.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03522230
PUBCHEM-ZINC06069330