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SIAL-ZINC05349639

 MMsINC code: MMs03929931
Type: Neutral
Formula: C14H20N6OS
SMILES:   S(CCCCNC(=O)N1CCCC1)c1ncnc2[nH]cnc12
InChI:   InChI=1/C14H20N6OS/c21-14(20-6-2-3-7-20)15-5-1-4-8-22-13-11-12(17-9-16-11)18-10-19-13/h9-10H,1-8H2,(H,15,21)(H,16,17,18,19)

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Potential Energy
Epot(MMFF94)=13.6625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.421 g/mol  logS: -3.66832  SlogP: 2.0306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112884  Sterimol/B1: 2.76641  Sterimol/B2: 2.90848  Sterimol/B3: 2.91711
  Sterimol/B4: 5.91338  Sterimol/L: 20.3531 
 
 Surface and Volume Properties
  Accessible surface: 595.779  Positive charged surface: 475.3  Negative charged surface: 120.48  Volume: 298.75
  Hydrophobic surface: 409.294  Hydrophilic surface: 186.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.