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PUBCHEM-ZINC06206244

 MMsINC code: MMs03613980
Type: Neutral
Formula: C11H15N3O4S2
SMILES:   s1cc(nc1SCC(=O)NC(=O)NC)CC(OCC)=O
InChI:   InChI=1/C11H15N3O4S2/c1-3-18-9(16)4-7-5-19-11(13-7)20-6-8(15)14-10(17)12-2/h5H,3-4,6H2,1-2H3,(H2,12,14,15,17)

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Potential Energy
Epot(MMFF94)=24.1795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.39 g/mol  logS: -3.20208  SlogP: 0.79637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0140954  Sterimol/B1: 2.43258  Sterimol/B2: 2.79762  Sterimol/B3: 3.26276
  Sterimol/B4: 6.36538  Sterimol/L: 20.4309 
 
 Surface and Volume Properties
  Accessible surface: 575.029  Positive charged surface: 377.018  Negative charged surface: 198.012  Volume: 271.125
  Hydrophobic surface: 345.869  Hydrophilic surface: 229.16
 
 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.