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IBS-ZINC00536749

 MMsINC code: MMs01749748
Type: Neutral
Formula: C18H22N4OS
SMILES:   s1c2c(ncnc2NCC(O)C)c2c3c(CCC3)c(nc12)CCC
InChI:   InChI=1/C18H22N4OS/c1-3-5-13-11-6-4-7-12(11)14-15-16(24-18(14)22-13)17(21-9-20-15)19-8-10(2)23/h9-10,23H,3-8H2,1-2H3,(H,19,20,21)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=55.7395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.467 g/mol  logS: -5.42035  SlogP: 3.47331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257855  Sterimol/B1: 2.34539  Sterimol/B2: 2.44887  Sterimol/B3: 3.72625
  Sterimol/B4: 7.96622  Sterimol/L: 18.2541 
 
 Surface and Volume Properties
  Accessible surface: 610.165  Positive charged surface: 434.572  Negative charged surface: 170.275  Volume: 331.375
  Hydrophobic surface: 427.73  Hydrophilic surface: 182.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.