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ENAMINE-ZINC04218266

 MMsINC code: MMs01535178
Type: Neutral
Formula: C16H15NO2S
SMILES:   s1cccc1-c1[nH]c2c(cc(cc2)C)c1CCC(O)=O
InChI:   InChI=1/C16H15NO2S/c1-10-4-6-13-12(9-10)11(5-7-15(18)19)16(17-13)14-3-2-8-20-14/h2-4,6,8-9,17H,5,7H2,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=34.0995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.367 g/mol  logS: -4.07922  SlogP: 4.22199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617243  Sterimol/B1: 3.19909  Sterimol/B2: 3.59738  Sterimol/B3: 5.47807
  Sterimol/B4: 5.79184  Sterimol/L: 14.4719 
 
 Surface and Volume Properties
  Accessible surface: 517.815  Positive charged surface: 276.461  Negative charged surface: 236.856  Volume: 269.625
  Hydrophobic surface: 401.536  Hydrophilic surface: 116.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs01535179
ENAMINE-ZINC04218266