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ASINEX-ZINC04160945

 MMsINC code: MMs00312245
Type: Neutral
Formula: C12H14N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)NCC=C)n1C
InChI:   InChI=1/C12H14N4OS2/c1-3-6-13-10(17)8-19-12-15-14-11(16(12)2)9-5-4-7-18-9/h3-5,7H,1,6,8H2,2H3,(H,13,17)

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Potential Energy
Epot(MMFF94)=33.2537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.403 g/mol  logS: -4.47754  SlogP: 2.2971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120917  Sterimol/B1: 2.05464  Sterimol/B2: 2.76537  Sterimol/B3: 2.7713
  Sterimol/B4: 6.1168  Sterimol/L: 19.2832 
 
 Surface and Volume Properties
  Accessible surface: 536.817  Positive charged surface: 305.684  Negative charged surface: 231.133  Volume: 266.75
  Hydrophobic surface: 357.764  Hydrophilic surface: 179.053
 
 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.