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IBS-ZINC02453706

 MMsINC code: MMs01868965
Type: Neutral
Formula: C19H24N4O2S
SMILES:   s1c2c(ncnc2N(CCO)CCO)c2c3c(CCC3)c(nc12)C(C)C
InChI:   InChI=1/C19H24N4O2S/c1-11(2)15-13-5-3-4-12(13)14-16-17(26-19(14)22-15)18(21-10-20-16)23(6-8-24)7-9-25/h10-11,24-25H,3-9H2,1-2H3

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Potential Energy
Epot(MMFF94)=145.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.493 g/mol  logS: -4.7081  SlogP: 2.64254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827434  Sterimol/B1: 2.1693  Sterimol/B2: 2.61012  Sterimol/B3: 5.576
  Sterimol/B4: 7.76957  Sterimol/L: 15.7061 
 
 Surface and Volume Properties
  Accessible surface: 620.005  Positive charged surface: 475.777  Negative charged surface: 137.971  Volume: 352.375
  Hydrophobic surface: 422.028  Hydrophilic surface: 197.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.