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PUBCHEM-ZINC05761572

 MMsINC code: MMs03374867
Type: Ionized
Formula: C16H19O3S-
SMILES:   S(=O)(=O)([O-])c1cc2c(cc1)c(cc(c2)C(C)C)C(C)C
InChI:   InChI=1/C16H20O3S/c1-10(2)12-7-13-8-14(20(17,18)19)5-6-15(13)16(9-12)11(3)4/h5-11H,1-4H3,(H,17,18,19)/p-1

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Potential Energy
Epot(MMFF94)=59.2747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.391 g/mol  logS: -6.39307  SlogP: 3.9907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133085  Sterimol/B1: 2.36102  Sterimol/B2: 2.97199  Sterimol/B3: 4.93286
  Sterimol/B4: 8.23493  Sterimol/L: 13.1875 
 
 Surface and Volume Properties
  Accessible surface: 525.715  Positive charged surface: 278.846  Negative charged surface: 236.532  Volume: 279.5
  Hydrophobic surface: 340.563  Hydrophilic surface: 185.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs03374866
PUBCHEM-ZINC05761572