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ENAMINE-ZINC06832955

 MMsINC code: MMs01701828
Type: Neutral
Formula: C18H11N5S
SMILES:   s1c2c(nc1/C(=C/c1nn(nc1)-c1ccccc1)/C#N)cccc2
InChI:   InChI=1/C18H11N5S/c19-11-13(18-21-16-8-4-5-9-17(16)24-18)10-14-12-20-23(22-14)15-6-2-1-3-7-15/h1-10,12H/b13-10+

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Potential Energy
Epot(MMFF94)=80.3667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.387 g/mol  logS: -4.36314  SlogP: 3.94118  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.25742e-07  Sterimol/B1: 2.17983  Sterimol/B2: 2.19017  Sterimol/B3: 3.12742
  Sterimol/B4: 6.74062  Sterimol/L: 18.9104 
 
 Surface and Volume Properties
  Accessible surface: 565.758  Positive charged surface: 284.854  Negative charged surface: 280.903  Volume: 306.125
  Hydrophobic surface: 460.446  Hydrophilic surface: 105.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.