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ENAMINE-ZINC05259531

 MMsINC code: MMs01603161
Type: Neutral
Formula: C18H14N4OS
SMILES:   s1c2c(nc1N\N=C\1/c3c(N(CC=C)C/1=O)cccc3)cccc2
InChI:   InChI=1/C18H14N4OS/c1-2-11-22-14-9-5-3-7-12(14)16(17(22)23)20-21-18-19-13-8-4-6-10-15(13)24-18/h2-10H,1,11H2,(H,19,21)/b20-16-

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Potential Energy
Epot(MMFF94)=85.2697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.403 g/mol  logS: -5.33373  SlogP: 3.6451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160425  Sterimol/B1: 2.13781  Sterimol/B2: 2.43673  Sterimol/B3: 3.64361
  Sterimol/B4: 9.54458  Sterimol/L: 16.584 
 
 Surface and Volume Properties
  Accessible surface: 584.971  Positive charged surface: 314.196  Negative charged surface: 270.775  Volume: 309.75
  Hydrophobic surface: 434.642  Hydrophilic surface: 150.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.