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PUBCHEM-ZINC05740293

 MMsINC code: MMs03368045
Type: Neutral
Formula: C13H14N4OS
SMILES:   S(CC(=O)c1ccc(cc1)C)c1nc(N)cc(n1)N
InChI:   InChI=1/C13H14N4OS/c1-8-2-4-9(5-3-8)10(18)7-19-13-16-11(14)6-12(15)17-13/h2-6H,7H2,1H3,(H4,14,15,16,17)

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Potential Energy
Epot(MMFF94)=15.1808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.348 g/mol  logS: -4.54833  SlogP: 1.92442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00512947  Sterimol/B1: 2.3769  Sterimol/B2: 2.5122  Sterimol/B3: 3.4747
  Sterimol/B4: 5.74894  Sterimol/L: 16.9231 
 
 Surface and Volume Properties
  Accessible surface: 514.466  Positive charged surface: 308.84  Negative charged surface: 205.626  Volume: 255.375
  Hydrophobic surface: 266.667  Hydrophilic surface: 247.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.