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CHEMBRIDGE-ZINC00310480

 MMsINC code: MMs00606198
Type: Neutral
Formula: C13H19N3O3S2
SMILES:   s1cc(nc1NC(=S)NC(=O)C(C)(C)C)CC(OCC)=O
InChI:   InChI=1/C13H19N3O3S2/c1-5-19-9(17)6-8-7-21-12(14-8)16-11(20)15-10(18)13(2,3)4/h7H,5-6H2,1-4H3,(H2,14,15,16,18,20)

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Potential Energy
Epot(MMFF94)=87.9982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.445 g/mol  logS: -4.05783  SlogP: 2.10777  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0448378  Sterimol/B1: 2.37851  Sterimol/B2: 3.44328  Sterimol/B3: 3.46635
  Sterimol/B4: 9.07798  Sterimol/L: 16.4137 
 
 Surface and Volume Properties
  Accessible surface: 582.396  Positive charged surface: 365.263  Negative charged surface: 217.133  Volume: 298.125
  Hydrophobic surface: 374.33  Hydrophilic surface: 208.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.