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ASINEX-ZINC04511563

MMsINC code: MMs00346149

Type: Neutral
Formula: C12H17N3O3S
SMILES:   S(=O)(=O)(N1CN2CCN(C1)C2)c1ccc(OC)cc1
InChI:   InChI=1/C12H17N3O3S/c1-18-11-2-4-12(5-3-11)19(16,17)15-9-13-6-7-14(8-13)10-15/h2-5H,6-10H2,1H3

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Potential Energy
Epot(MMFF94)=0.584459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.352 g/mol  logS: -0.55878  SlogP: 0.1896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937022  Sterimol/B1: 2.77222  Sterimol/B2: 3.39043  Sterimol/B3: 4.59612
  Sterimol/B4: 4.75916  Sterimol/L: 14.9243 
 
 Surface and Volume Properties
  Accessible surface: 467.616  Positive charged surface: 341.78  Negative charged surface: 125.836  Volume: 251.25
  Hydrophobic surface: 367.088  Hydrophilic surface: 100.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.