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ENAMINE-ZINC03324105

 MMsINC code: MMs01371994
Type: Neutral
Formula: C14H16N2OS
SMILES:   s1c2cc(ccc2nc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C14H16N2OS/c17-14(16-11-4-2-1-3-5-11)10-6-7-12-13(8-10)18-9-15-12/h6-9,11H,1-5H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=35.1067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.361 g/mol  logS: -3.68726  SlogP: 3.3588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045094  Sterimol/B1: 2.84094  Sterimol/B2: 2.94475  Sterimol/B3: 3.46668
  Sterimol/B4: 4.88579  Sterimol/L: 16.4547 
 
 Surface and Volume Properties
  Accessible surface: 486.64  Positive charged surface: 311.454  Negative charged surface: 175.186  Volume: 249.375
  Hydrophobic surface: 395.133  Hydrophilic surface: 91.507
 
 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.