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ASINEX-ZINC00417996

 MMsINC code: MMs00132255
Type: Neutral
Formula: C12H19N5OS
SMILES:   S(CC(=O)N1CC(CCC1)C)c1nc(N)cc(n1)N
InChI:   InChI=1/C12H19N5OS/c1-8-3-2-4-17(6-8)11(18)7-19-12-15-9(13)5-10(14)16-12/h5,8H,2-4,6-7H2,1H3,(H4,13,14,15,16)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=-1.2015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.384 g/mol  logS: -2.99766  SlogP: 0.9916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260788  Sterimol/B1: 2.64085  Sterimol/B2: 3.3391  Sterimol/B3: 3.37752
  Sterimol/B4: 5.28073  Sterimol/L: 16.5974 
 
 Surface and Volume Properties
  Accessible surface: 523.917  Positive charged surface: 376.736  Negative charged surface: 147.182  Volume: 263.625
  Hydrophobic surface: 252.902  Hydrophilic surface: 271.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.