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ENAMINE-ZINC03223760

 MMsINC code: MMs01314929
Type: Neutral
Formula: C17H13N3OS
SMILES:   s1c2c(nc1C1CC(=O)N(C1=N)c1ccccc1)cccc2
InChI:   InChI=1/C17H13N3OS/c18-16-12(17-19-13-8-4-5-9-14(13)22-17)10-15(21)20(16)11-6-2-1-3-7-11/h1-9,12,18H,10H2/b18-16-/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=71.3857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.377 g/mol  logS: -4.32067  SlogP: 3.79407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584371  Sterimol/B1: 3.20276  Sterimol/B2: 3.5887  Sterimol/B3: 4.04586
  Sterimol/B4: 6.26599  Sterimol/L: 16.3137 
 
 Surface and Volume Properties
  Accessible surface: 526.752  Positive charged surface: 273.553  Negative charged surface: 253.2  Volume: 282.375
  Hydrophobic surface: 426.05  Hydrophilic surface: 100.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01314930
ENAMINE-ZINC03223760