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CHEMBRIDGE-ZINC01744688

 MMsINC code: MMs00695262
Type: Neutral
Formula: C19H20N2OS
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)CCCC)cc1)C
InChI:   InChI=1/C19H20N2OS/c1-3-4-5-18(22)20-15-9-7-14(8-10-15)19-21-16-11-6-13(2)12-17(16)23-19/h6-12H,3-5H2,1-2H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=65.2153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.448 g/mol  logS: -6.67123  SlogP: 5.40042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010135  Sterimol/B1: 2.46648  Sterimol/B2: 2.54228  Sterimol/B3: 3.34753
  Sterimol/B4: 6.00029  Sterimol/L: 21.7386 
 
 Surface and Volume Properties
  Accessible surface: 619.286  Positive charged surface: 385.567  Negative charged surface: 233.719  Volume: 323.25
  Hydrophobic surface: 529.06  Hydrophilic surface: 90.226
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.