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CHEMBRIDGE-ZINC00308465

 MMsINC code: MMs00605706
Type: Neutral
Formula: C13H19N3O3S2
SMILES:   s1cc(nc1NC(=S)NC(=O)CC(C)C)CC(OCC)=O
InChI:   InChI=1/C13H19N3O3S2/c1-4-19-11(18)6-9-7-21-13(14-9)16-12(20)15-10(17)5-8(2)3/h7-8H,4-6H2,1-3H3,(H2,14,15,16,17,20)

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Potential Energy
Epot(MMFF94)=83.7473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.445 g/mol  logS: -4.68473  SlogP: 2.10777  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0409228  Sterimol/B1: 2.31596  Sterimol/B2: 2.92795  Sterimol/B3: 3.64548
  Sterimol/B4: 9.74775  Sterimol/L: 16.752 
 
 Surface and Volume Properties
  Accessible surface: 593.763  Positive charged surface: 386.626  Negative charged surface: 207.137  Volume: 295.25
  Hydrophobic surface: 388.087  Hydrophilic surface: 205.676
 
 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.