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ENAMINE-ZINC03396524

 MMsINC code: MMs01417307
Type: Neutral
Formula: C13H12N4OS
SMILES:   S(CC(=O)c1c2c([nH]c1)cccc2)c1nncn1C
InChI:   InChI=1/C13H12N4OS/c1-17-8-15-16-13(17)19-7-12(18)10-6-14-11-5-3-2-4-9(10)11/h2-6,8,14H,7H2,1H3

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Potential Energy
Epot(MMFF94)=43.7597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.332 g/mol  logS: -3.88968  SlogP: 2.6306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00574412  Sterimol/B1: 2.37679  Sterimol/B2: 2.51364  Sterimol/B3: 2.75236
  Sterimol/B4: 5.67783  Sterimol/L: 16.4976 
 
 Surface and Volume Properties
  Accessible surface: 491.902  Positive charged surface: 293.313  Negative charged surface: 193.029  Volume: 247.75
  Hydrophobic surface: 339.164  Hydrophilic surface: 152.738
 
 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.