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PUBCHEM-ZINC01665125

 MMsINC code: MMs02818436
Type: Neutral
Formula: C9H13N5O4S2
SMILES:   S(=O)(=O)(C)c1nc(N(C)C)c2nc(S(=O)(=O)C)[nH]c2n1
InChI:   InChI=1/C9H13N5O4S2/c1-14(2)7-5-6(11-8(10-5)19(3,15)16)12-9(13-7)20(4,17)18/h1-4H3,(H,10,11,12,13)

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Potential Energy
Epot(MMFF94)=129.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.366 g/mol  logS: -3.19547  SlogP: -0.7741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946161  Sterimol/B1: 2.62837  Sterimol/B2: 2.69278  Sterimol/B3: 4.0208
  Sterimol/B4: 7.83836  Sterimol/L: 14.1273 
 
 Surface and Volume Properties
  Accessible surface: 505.75  Positive charged surface: 309.839  Negative charged surface: 195.911  Volume: 249.25
  Hydrophobic surface: 311.568  Hydrophilic surface: 194.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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.