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ASINEX-ZINC05046236

 MMsINC code: MMs00440495
Type: Neutral
Formula: C7H5NO4S2
SMILES:   S1c2cc(S(O)(=O)=O)ccc2NC1=O
InChI:   InChI=1/C7H5NO4S2/c9-7-8-5-2-1-4(14(10,11)12)3-6(5)13-7/h1-3H,(H,8,9)(H,10,11,12)

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Potential Energy
Epot(MMFF94)=11.4865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.252 g/mol  logS: -2.26753  SlogP: 1.0052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330975  Sterimol/B1: 2.58998  Sterimol/B2: 2.67722  Sterimol/B3: 3.01439
  Sterimol/B4: 5.50052  Sterimol/L: 12.3026 
 
 Surface and Volume Properties
  Accessible surface: 366.626  Positive charged surface: 139.923  Negative charged surface: 226.703  Volume: 164.375
  Hydrophobic surface: 115.507  Hydrophilic surface: 251.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00440496
ASINEX-ZINC05046236