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OAKWOOD-ZINC02528737

 MMsINC code: MMs02544563
Type: Neutral
Formula: C13H13NO2S
SMILES:   s1c(cc(N)c1C(OC)=O)-c1ccc(cc1)C
InChI:   InChI=1/C13H13NO2S/c1-8-3-5-9(6-4-8)11-7-10(14)12(17-11)13(15)16-2/h3-7H,14H2,1-2H3

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Potential Energy
Epot(MMFF94)=47.6816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.318 g/mol  logS: -4.16326  SlogP: 3.09232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00670041  Sterimol/B1: 2.37739  Sterimol/B2: 2.51212  Sterimol/B3: 3.68408
  Sterimol/B4: 5.32193  Sterimol/L: 15.3324 
 
 Surface and Volume Properties
  Accessible surface: 466.579  Positive charged surface: 280.853  Negative charged surface: 185.726  Volume: 233.375
  Hydrophobic surface: 380.038  Hydrophilic surface: 86.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.