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NCID-ZINC01574311

 MMsINC code: MMs02233521
Type: Neutral
Formula: C6H7NO4S
SMILES:   S(O)(=O)(=O)c1cc(N)ccc1O
InChI:   InChI=1/C6H7NO4S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3,8H,7H2,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=22.7019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.191 g/mol  logS: -0.79388  SlogP: -0.3446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430192  Sterimol/B1: 2.32525  Sterimol/B2: 3.29994  Sterimol/B3: 3.39501
  Sterimol/B4: 5.11818  Sterimol/L: 10.5055 
 
 Surface and Volume Properties
  Accessible surface: 338.831  Positive charged surface: 178.007  Negative charged surface: 160.824  Volume: 143.25
  Hydrophobic surface: 120.658  Hydrophilic surface: 218.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02233522
NCID-ZINC01574311