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PUBCHEM-ZINC05709597

 MMsINC code: MMs03355105
Type: Neutral
Formula: C9H15N3O4S2
SMILES:   s1cc(nc1NS(=O)(=O)N(C)C)CC(OCC)=O
InChI:   InChI=1/C9H15N3O4S2/c1-4-16-8(13)5-7-6-17-9(10-7)11-18(14,15)12(2)3/h6H,4-5H2,1-3H3,(H,10,11)

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Potential Energy
Epot(MMFF94)=-1.74136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.368 g/mol  logS: -1.39043  SlogP: 0.46697  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0457044  Sterimol/B1: 3.10355  Sterimol/B2: 3.86632  Sterimol/B3: 4.23802
  Sterimol/B4: 5.04133  Sterimol/L: 16.021 
 
 Surface and Volume Properties
  Accessible surface: 498.683  Positive charged surface: 345.577  Negative charged surface: 153.107  Volume: 243.25
  Hydrophobic surface: 335.25  Hydrophilic surface: 163.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.