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ENAMINE-ZINC03481668

 MMsINC code: MMs01466394
Type: Neutral
Formula: C18H18N2OS
SMILES:   s1c2c(nc1CCCC(=O)Nc1ccccc1C)cccc2
InChI:   InChI=1/C18H18N2OS/c1-13-7-2-3-8-14(13)19-17(21)11-6-12-18-20-15-9-4-5-10-16(15)22-18/h2-5,7-10H,6,11-12H2,1H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=65.3342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.421 g/mol  logS: -4.17743  SlogP: 4.56609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407985  Sterimol/B1: 2.30559  Sterimol/B2: 3.44615  Sterimol/B3: 4.58545
  Sterimol/B4: 6.67272  Sterimol/L: 18.5625 
 
 Surface and Volume Properties
  Accessible surface: 586.573  Positive charged surface: 346.952  Negative charged surface: 239.621  Volume: 302.375
  Hydrophobic surface: 535.544  Hydrophilic surface: 51.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.