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ACROSORGANICS-ZINC01687023

 MMsINC code: MMs00010933
Type: Neutral
Formula: C6H7NO6S2
SMILES:   S(O)(=O)(=O)c1ccc(S(O)(=O)=O)cc1N
InChI:   InChI=1/C6H7NO6S2/c7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13/h1-3H,7H2,(H,8,9,10)(H,11,12,13)

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Potential Energy
Epot(MMFF94)=21.6534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.255 g/mol  logS: -1.2059  SlogP: -1.3692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527473  Sterimol/B1: 2.44708  Sterimol/B2: 2.99278  Sterimol/B3: 3.18099
  Sterimol/B4: 5.72911  Sterimol/L: 11.7295 
 
 Surface and Volume Properties
  Accessible surface: 382.081  Positive charged surface: 151.98  Negative charged surface: 230.101  Volume: 170.5
  Hydrophobic surface: 102.171  Hydrophilic surface: 279.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 6  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


MMs00010934
ACROSORGANICS-ZINC01687023