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ASINEX-ZINC02477797

 MMsINC code: MMs00272540
Type: Neutral
Formula: C15H19N3OS
SMILES:   s1c2CC(CCc2c2c1ncnc2N1CCOCC1)C
InChI:   InChI=1/C15H19N3OS/c1-10-2-3-11-12(8-10)20-15-13(11)14(16-9-17-15)18-4-6-19-7-5-18/h9-10H,2-8H2,1H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=99.2978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.403 g/mol  logS: -4.68685  SlogP: 2.65264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114717  Sterimol/B1: 2.86283  Sterimol/B2: 3.48593  Sterimol/B3: 3.67828
  Sterimol/B4: 7.00528  Sterimol/L: 12.4903 
 
 Surface and Volume Properties
  Accessible surface: 489.244  Positive charged surface: 371.732  Negative charged surface: 113.906  Volume: 276.75
  Hydrophobic surface: 382.048  Hydrophilic surface: 107.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.