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OAKWOOD-ZINC02528659

 MMsINC code: MMs02544486
Type: Neutral
Formula: C14H13NO2S
SMILES:   s1c-2c(CCc3c-2cccc3)c(N)c1C(OC)=O
InChI:   InChI=1/C14H13NO2S/c1-17-14(16)13-11(15)10-7-6-8-4-2-3-5-9(8)12(10)18-13/h2-5H,6-7,15H2,1H3

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Potential Energy
Epot(MMFF94)=50.6376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.329 g/mol  logS: -4.22169  SlogP: 2.88244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192994  Sterimol/B1: 2.84937  Sterimol/B2: 3.0247  Sterimol/B3: 3.37451
  Sterimol/B4: 5.89018  Sterimol/L: 14.5702 
 
 Surface and Volume Properties
  Accessible surface: 462.003  Positive charged surface: 299.024  Negative charged surface: 162.979  Volume: 239.25
  Hydrophobic surface: 381.834  Hydrophilic surface: 80.169
 
 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.