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ASINEX-ZINC02566472

 MMsINC code: MMs00274947
Type: Neutral
Formula: C6H5NO4S
SMILES:   s1c(C)c([N+](=O)[O-])cc1C(O)=O
InChI:   InChI=1/C6H5NO4S/c1-3-4(7(10)11)2-5(12-3)6(8)9/h2H,1H3,(H,8,9)

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Potential Energy
Epot(MMFF94)=33.2268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.175 g/mol  logS: -2.26457  SlogP: 1.66292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015599  Sterimol/B1: 2.19174  Sterimol/B2: 2.44551  Sterimol/B3: 2.51202
  Sterimol/B4: 5.94705  Sterimol/L: 10.7185 
 
 Surface and Volume Properties
  Accessible surface: 331.919  Positive charged surface: 127.584  Negative charged surface: 204.335  Volume: 141.25
  Hydrophobic surface: 158.706  Hydrophilic surface: 173.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00274948
ASINEX-ZINC02566472