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ENAMINE-ZINC06789161

 MMsINC code: MMs01698656
Type: Neutral
Formula: C18H18N2O2S
SMILES:   s1c2c(nc1COCC(=O)Nc1cc(cc(c1)C)C)cccc2
InChI:   InChI=1/C18H18N2O2S/c1-12-7-13(2)9-14(8-12)19-17(21)10-22-11-18-20-15-5-3-4-6-16(15)23-18/h3-9H,10-11H2,1-2H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=87.6096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.42 g/mol  logS: -4.96228  SlogP: 4.33484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472327  Sterimol/B1: 2.88737  Sterimol/B2: 3.50942  Sterimol/B3: 5.15488
  Sterimol/B4: 5.8885  Sterimol/L: 18.981 
 
 Surface and Volume Properties
  Accessible surface: 619.934  Positive charged surface: 368.077  Negative charged surface: 251.857  Volume: 315.375
  Hydrophobic surface: 536.616  Hydrophilic surface: 83.318
 
 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.