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ENAMINE-ZINC06789015

 MMsINC code: MMs01698541
Type: Neutral
Formula: C17H16N2O2S
SMILES:   s1c2c(nc1COCC(=O)Nc1ccc(cc1)C)cccc2
InChI:   InChI=1/C17H16N2O2S/c1-12-6-8-13(9-7-12)18-16(20)10-21-11-17-19-14-4-2-3-5-15(14)22-17/h2-9H,10-11H2,1H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=85.1518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.393 g/mol  logS: -4.48836  SlogP: 4.02642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391111  Sterimol/B1: 2.51754  Sterimol/B2: 3.90991  Sterimol/B3: 4.10479
  Sterimol/B4: 6.16734  Sterimol/L: 18.7445 
 
 Surface and Volume Properties
  Accessible surface: 592.017  Positive charged surface: 344.044  Negative charged surface: 247.973  Volume: 293.625
  Hydrophobic surface: 507.983  Hydrophilic surface: 84.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.