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PUBCHEM-ZINC02016044

 MMsINC code: MMs02852179
Type: Ionized
Formula: C15H17O3S-
SMILES:   S(=O)(=O)([O-])c1cc(c2-c1cc(ccc2)C(C)C)CC
InChI:   InChI=1/C15H18O3S/c1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14/h5-10H,4H2,1-3H3,(H,16,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.364 g/mol  logS: -5.87785  SlogP: 3.38127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915311  Sterimol/B1: 2.90595  Sterimol/B2: 4.35362  Sterimol/B3: 4.37381
  Sterimol/B4: 6.91563  Sterimol/L: 13.572 
 
 Surface and Volume Properties
  Accessible surface: 490.307  Positive charged surface: 254.32  Negative charged surface: 226.194  Volume: 264.5
  Hydrophobic surface: 330.103  Hydrophilic surface: 160.204
 
 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:


MMs02852178
PUBCHEM-ZINC02016044