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PUBCHEM-ZINC02526427

 MMsINC code: MMs02893726
Type: Neutral
Formula: C6H7NO4S
SMILES:   S(Oc1ccc(N)cc1)(O)(=O)=O
InChI:   InChI=1/C6H7NO4S/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H,7H2,(H,8,9,10)

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Potential Energy
Epot(MMFF94)=25.8382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.191 g/mol  logS: -1.28861  SlogP: -0.1153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669079  Sterimol/B1: 2.6091  Sterimol/B2: 2.78946  Sterimol/B3: 3.0421
  Sterimol/B4: 4.85254  Sterimol/L: 11.3066 
 
 Surface and Volume Properties
  Accessible surface: 340.777  Positive charged surface: 173.863  Negative charged surface: 166.914  Volume: 144.125
  Hydrophobic surface: 145.628  Hydrophilic surface: 195.149
 
 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


MMs02893727
PUBCHEM-ZINC02526427