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OAKWOOD-ZINC04244958

 MMsINC code: MMs02549628
Type: Neutral
Formula: C13H13NO2S
SMILES:   s1cccc1C(Nc1ccc(cc1)C)C(O)=O
InChI:   InChI=1/C13H13NO2S/c1-9-4-6-10(7-5-9)14-12(13(15)16)11-3-2-8-17-11/h2-8,12,14H,1H3,(H,15,16)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=70.8074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.318 g/mol  logS: -3.22567  SlogP: 3.38982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830466  Sterimol/B1: 2.77736  Sterimol/B2: 3.88591  Sterimol/B3: 4.43282
  Sterimol/B4: 4.47117  Sterimol/L: 14.3477 
 
 Surface and Volume Properties
  Accessible surface: 469.111  Positive charged surface: 237.348  Negative charged surface: 231.764  Volume: 233
  Hydrophobic surface: 378.691  Hydrophilic surface: 90.42
 
 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


MMs02549629
OAKWOOD-ZINC04244958