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ENAMINE-ZINC06566302

 MMsINC code: MMs01675327
Type: Neutral
Formula: C19H13NS
SMILES:   s1c2c(nc1\C=C\c1c3c(ccc1)cccc3)cccc2
InChI:   InChI=1/C19H13NS/c1-2-9-16-14(6-1)7-5-8-15(16)12-13-19-20-17-10-3-4-11-18(17)21-19/h1-13H/b13-12+

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Potential Energy
Epot(MMFF94)=82.5465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.386 g/mol  logS: -6.02697  SlogP: 5.6199  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.11854e-07  Sterimol/B1: 2.17921  Sterimol/B2: 2.19079  Sterimol/B3: 3.08882
  Sterimol/B4: 6.99307  Sterimol/L: 16.9522 
 
 Surface and Volume Properties
  Accessible surface: 532.83  Positive charged surface: 246.898  Negative charged surface: 274.861  Volume: 284.125
  Hydrophobic surface: 501.714  Hydrophilic surface: 31.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.