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NCID-ZINC01764629

 MMsINC code: MMs02369079
Type: Neutral
Formula: C7H9NO5S2
SMILES:   S(=O)(=O)(N)CS(Oc1ccccc1)(=O)=O
InChI:   InChI=1/C7H9NO5S2/c8-14(9,10)6-15(11,12)13-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)

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Potential Energy
Epot(MMFF94)=1.10369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.283 g/mol  logS: -1.56094  SlogP: -0.3588  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0989698  Sterimol/B1: 3.09622  Sterimol/B2: 3.35309  Sterimol/B3: 3.43255
  Sterimol/B4: 5.54584  Sterimol/L: 11.7356 
 
 Surface and Volume Properties
  Accessible surface: 403.728  Positive charged surface: 179.288  Negative charged surface: 224.44  Volume: 186.5
  Hydrophobic surface: 202.135  Hydrophilic surface: 201.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02369080
NCID-ZINC01764629