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ENAMINE-ZINC05578278

 MMsINC code: MMs01625261
Type: Neutral
Formula: C17H16N2OS
SMILES:   s1c2cc(NC(=O)CCc3ccccc3)ccc2nc1C
InChI:   InChI=1/C17H16N2OS/c1-12-18-15-9-8-14(11-16(15)21-12)19-17(20)10-7-13-5-3-2-4-6-13/h2-6,8-9,11H,7,10H2,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=60.7722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.394 g/mol  logS: -3.97566  SlogP: 4.17599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325  Sterimol/B1: 2.66473  Sterimol/B2: 3.15774  Sterimol/B3: 3.64852
  Sterimol/B4: 5.91531  Sterimol/L: 19.0142 
 
 Surface and Volume Properties
  Accessible surface: 562.666  Positive charged surface: 319.884  Negative charged surface: 242.782  Volume: 287.5
  Hydrophobic surface: 499.137  Hydrophilic surface: 63.529
 
 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.