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PUBCHEM-ZINC06091596

 MMsINC code: MMs03537625
Type: Ionized
Formula: C8H6NO5S-
SMILES:   S(Oc1cc2[nH]ccc2cc1O)(=O)(=O)[O-]
InChI:   InChI=1/C8H7NO5S/c10-7-3-5-1-2-9-6(5)4-8(7)14-15(11,12)13/h1-4,9-10H,(H,11,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.0607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.204 g/mol  logS: -1.5672  SlogP: 0.7125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297127  Sterimol/B1: 2.67261  Sterimol/B2: 3.26105  Sterimol/B3: 3.28593
  Sterimol/B4: 4.60692  Sterimol/L: 12.466 
 
 Surface and Volume Properties
  Accessible surface: 370.492  Positive charged surface: 137.897  Negative charged surface: 226.786  Volume: 168.5
  Hydrophobic surface: 166.609  Hydrophilic surface: 203.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs03537624
PUBCHEM-ZINC06091596