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PUBCHEM-ZINC05889294

 MMsINC code: MMs03430868
Type: Neutral
Formula: C9H12N2O4S2
SMILES:   S(=O)(=O)(NC(C(O)=O)CS)c1ccc(N)cc1
InChI:   InChI=1/C9H12N2O4S2/c10-6-1-3-7(4-2-6)17(14,15)11-8(5-16)9(12)13/h1-4,8,11,16H,5,10H2,(H,12,13)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=29.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.337 g/mol  logS: -1.92804  SlogP: -0.0699  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.217618  Sterimol/B1: 3.71502  Sterimol/B2: 4.53461  Sterimol/B3: 4.73116
  Sterimol/B4: 4.75999  Sterimol/L: 12.4737 
 
 Surface and Volume Properties
  Accessible surface: 448.216  Positive charged surface: 254.39  Negative charged surface: 193.826  Volume: 223.375
  Hydrophobic surface: 193.014  Hydrophilic surface: 255.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03430869
PUBCHEM-ZINC05889294