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NCID-ZINC05190634

 MMsINC code: MMs02447368
Type: Neutral
Formula: C9H11NO4S2
SMILES:   S(S(O)(=O)=O)C\C(=N/OC)\c1ccccc1
InChI:   InChI=1/C9H11NO4S2/c1-14-10-9(7-15-16(11,12)13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12,13)/b10-9+

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Potential Energy
Epot(MMFF94)=51.1076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.322 g/mol  logS: -3.04169  SlogP: 1.0074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140272  Sterimol/B1: 2.39824  Sterimol/B2: 3.56857  Sterimol/B3: 3.72311
  Sterimol/B4: 7.31859  Sterimol/L: 12.3482 
 
 Surface and Volume Properties
  Accessible surface: 440.693  Positive charged surface: 249.831  Negative charged surface: 190.861  Volume: 214.375
  Hydrophobic surface: 294.849  Hydrophilic surface: 145.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02447369
NCID-ZINC05190634