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ACROSORGANICS-ZINC01997119

 MMsINC code: MMs00012240
Type: Neutral
Formula: C8H7NO4S
SMILES:   S(Oc1c2c([nH]c1)cccc2)(O)(=O)=O
InChI:   InChI=1/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.213 g/mol  logS: -1.85763  SlogP: 0.7838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060448  Sterimol/B1: 2.46309  Sterimol/B2: 2.79599  Sterimol/B3: 2.9934
  Sterimol/B4: 5.8456  Sterimol/L: 11.2026 
 
 Surface and Volume Properties
  Accessible surface: 367.832  Positive charged surface: 168.808  Negative charged surface: 195.689  Volume: 165
  Hydrophobic surface: 191.971  Hydrophilic surface: 175.861
 
 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


MMs00012241
ACROSORGANICS-ZINC01997119