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ASINEX-ZINC00179252

 MMsINC code: MMs00085801
Type: Neutral
Formula: C12H15N3OS
SMILES:   S(Cc1ccc(OCC)cc1)c1[nH]nc(n1)C
InChI:   InChI=1/C12H15N3OS/c1-3-16-11-6-4-10(5-7-11)8-17-12-13-9(2)14-15-12/h4-7H,3,8H2,1-2H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=43.4744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.338 g/mol  logS: -3.7443  SlogP: 3.07052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470715  Sterimol/B1: 3.06634  Sterimol/B2: 3.50815  Sterimol/B3: 4.2433
  Sterimol/B4: 4.36789  Sterimol/L: 17.4908 
 
 Surface and Volume Properties
  Accessible surface: 507.383  Positive charged surface: 323.972  Negative charged surface: 183.411  Volume: 239.125
  Hydrophobic surface: 349.45  Hydrophilic surface: 157.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.