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ENAMINE-ZINC03421656

 MMsINC code: MMs01432264
Type: Neutral
Formula: C15H18N2OS
SMILES:   s1c2cc(ccc2nc1)C(=O)NC1CCCCC1C
InChI:   InChI=1/C15H18N2OS/c1-10-4-2-3-5-12(10)17-15(18)11-6-7-13-14(8-11)19-9-16-13/h6-10,12H,2-5H2,1H3,(H,17,18)/t10-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=39.9529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.388 g/mol  logS: -3.88903  SlogP: 3.6048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628525  Sterimol/B1: 2.3625  Sterimol/B2: 2.52585  Sterimol/B3: 4.12681
  Sterimol/B4: 6.14027  Sterimol/L: 16.4414 
 
 Surface and Volume Properties
  Accessible surface: 501.487  Positive charged surface: 321.454  Negative charged surface: 180.033  Volume: 263.375
  Hydrophobic surface: 394.416  Hydrophilic surface: 107.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.