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OAKWOOD-ZINC04244777

 MMsINC code: MMs02549485
Type: Neutral
Formula: C14H15NO2S
SMILES:   s1cccc1C(Nc1cc(C)c(cc1)C)C(O)=O
InChI:   InChI=1/C14H15NO2S/c1-9-5-6-11(8-10(9)2)15-13(14(16)17)12-4-3-7-18-12/h3-8,13,15H,1-2H3,(H,16,17)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=80.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.345 g/mol  logS: -3.69959  SlogP: 3.69824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772524  Sterimol/B1: 2.63689  Sterimol/B2: 3.37205  Sterimol/B3: 4.70364
  Sterimol/B4: 5.1227  Sterimol/L: 14.1342 
 
 Surface and Volume Properties
  Accessible surface: 490.514  Positive charged surface: 254.61  Negative charged surface: 235.905  Volume: 250.25
  Hydrophobic surface: 400.662  Hydrophilic surface: 89.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02549486
OAKWOOD-ZINC04244777