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ENAMINE-ZINC03453896

 MMsINC code: MMs01452621
Type: Neutral
Formula: C18H20N4OS
SMILES:   s1c2nc(nc(NCC3OCCC3)c2c(C)c1C)-c1cccnc1
InChI:   InChI=1/C18H20N4OS/c1-11-12(2)24-18-15(11)17(20-10-14-6-4-8-23-14)21-16(22-18)13-5-3-7-19-9-13/h3,5,7,9,14H,4,6,8,10H2,1-2H3,(H,20,21,22)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=78.6152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.451 g/mol  logS: -5.25679  SlogP: 3.96104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368868  Sterimol/B1: 2.78401  Sterimol/B2: 3.49552  Sterimol/B3: 4.7424
  Sterimol/B4: 8.57607  Sterimol/L: 15.4045 
 
 Surface and Volume Properties
  Accessible surface: 596.505  Positive charged surface: 406.366  Negative charged surface: 179.337  Volume: 322.75
  Hydrophobic surface: 534.052  Hydrophilic surface: 62.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.