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NCID-ZINC01725518

 MMsINC code: MMs02349351
Type: Neutral
Formula: C19H18O3S
SMILES:   S(O)(=O)(=O)c1c(cc(cc1C)C)Cc1cc2c(cc1)cccc2
InChI:   InChI=1/C19H18O3S/c1-13-9-14(2)19(23(20,21)22)18(10-13)12-15-7-8-16-5-3-4-6-17(16)11-15/h3-11H,12H2,1-2H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=104.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.416 g/mol  logS: -5.75015  SlogP: 3.72841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127299  Sterimol/B1: 2.39254  Sterimol/B2: 2.91598  Sterimol/B3: 4.66778
  Sterimol/B4: 8.16524  Sterimol/L: 14.2318 
 
 Surface and Volume Properties
  Accessible surface: 527.426  Positive charged surface: 288.657  Negative charged surface: 228.768  Volume: 301.25
  Hydrophobic surface: 452.531  Hydrophilic surface: 74.895
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02349352
NCID-ZINC01725518