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ENAMINE-ZINC03605669

 MMsINC code: MMs01522378
Type: Neutral
Formula: C11H19N5OS
SMILES:   S(CC(=O)NC(C(C)C)C)c1nc(N)cc(n1)N
InChI:   InChI=1/C11H19N5OS/c1-6(2)7(3)14-10(17)5-18-11-15-8(12)4-9(13)16-11/h4,6-7H,5H2,1-3H3,(H,14,17)(H4,12,13,15,16)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=3.01364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.373 g/mol  logS: -3.20569  SlogP: 0.8938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309211  Sterimol/B1: 2.95806  Sterimol/B2: 3.12227  Sterimol/B3: 3.42496
  Sterimol/B4: 5.51161  Sterimol/L: 16.6942 
 
 Surface and Volume Properties
  Accessible surface: 519.568  Positive charged surface: 357.435  Negative charged surface: 162.132  Volume: 254.25
  Hydrophobic surface: 210.852  Hydrophilic surface: 308.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.