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PUBCHEM-ZINC00421016

 MMsINC code: MMs02680753
Type: Neutral
Formula: C11H17N5OS
SMILES:   S(CC(=O)N1CCCCC1)c1nc(N)cc(n1)N
InChI:   InChI=1/C11H17N5OS/c12-8-6-9(13)15-11(14-8)18-7-10(17)16-4-2-1-3-5-16/h6H,1-5,7H2,(H4,12,13,14,15)

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Potential Energy
Epot(MMFF94)=-5.74727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.357 g/mol  logS: -2.79589  SlogP: 0.7456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282355  Sterimol/B1: 2.98163  Sterimol/B2: 3.08342  Sterimol/B3: 3.86286
  Sterimol/B4: 4.97405  Sterimol/L: 15.5521 
 
 Surface and Volume Properties
  Accessible surface: 492.562  Positive charged surface: 356.455  Negative charged surface: 136.108  Volume: 249.625
  Hydrophobic surface: 249.499  Hydrophilic surface: 243.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.