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ENAMINE-ZINC03379246

 MMsINC code: MMs01405829
Type: Neutral
Formula: C14H19N3OS
SMILES:   s1cc(nc1N)-c1cc(n(CC2OCCC2)c1C)C
InChI:   InChI=1/C14H19N3OS/c1-9-6-12(13-8-19-14(15)16-13)10(2)17(9)7-11-4-3-5-18-11/h6,8,11H,3-5,7H2,1-2H3,(H2,15,16)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=34.8899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.392 g/mol  logS: -2.63134  SlogP: 3.25604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781455  Sterimol/B1: 2.41698  Sterimol/B2: 3.52862  Sterimol/B3: 3.71241
  Sterimol/B4: 7.86594  Sterimol/L: 14.4049 
 
 Surface and Volume Properties
  Accessible surface: 512.787  Positive charged surface: 346.015  Negative charged surface: 161.208  Volume: 271.125
  Hydrophobic surface: 411.882  Hydrophilic surface: 100.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.