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PUBCHEM-ZINC05739944

 MMsINC code: MMs03367861
Type: Neutral
Formula: C14H22N4OS
SMILES:   S(CC(=O)N1C(CCCC1C)C)c1nc(cc(n1)N)C
InChI:   InChI=1/C14H22N4OS/c1-9-7-12(15)17-14(16-9)20-8-13(19)18-10(2)5-4-6-11(18)3/h7,10-11H,4-6,8H2,1-3H3,(H2,15,16,17)/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=43.2391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.423 g/mol  logS: -3.73156  SlogP: 2.24882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477163  Sterimol/B1: 3.14052  Sterimol/B2: 3.33517  Sterimol/B3: 3.82124
  Sterimol/B4: 5.96645  Sterimol/L: 15.786 
 
 Surface and Volume Properties
  Accessible surface: 542.378  Positive charged surface: 373.719  Negative charged surface: 168.659  Volume: 287.25
  Hydrophobic surface: 352.071  Hydrophilic surface: 190.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.