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ASINEX-ZINC00305859

 MMsINC code: MMs00114975
Type: Neutral
Formula: C13H17N3OS
SMILES:   S(Cc1ccc(OC(C)C)cc1)c1[nH]nc(n1)C
InChI:   InChI=1/C13H17N3OS/c1-9(2)17-12-6-4-11(5-7-12)8-18-13-14-10(3)15-16-13/h4-7,9H,8H2,1-3H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=52.6501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.365 g/mol  logS: -4.07151  SlogP: 3.45902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493789  Sterimol/B1: 2.43385  Sterimol/B2: 2.98524  Sterimol/B3: 4.11238
  Sterimol/B4: 4.47569  Sterimol/L: 17.5193 
 
 Surface and Volume Properties
  Accessible surface: 530.443  Positive charged surface: 334.24  Negative charged surface: 196.203  Volume: 258.125
  Hydrophobic surface: 354.028  Hydrophilic surface: 176.415
 
 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.