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PUBCHEM-ZINC06092568

 MMsINC code: MMs03538700
Type: Ionized
Formula: C8H6NO3S2-
SMILES:   s1c2cc(O)ccc2cc1S(=O)([O-])=[NH]
InChI:   InChI=1/C8H6NO3S2/c9-14(11,12)8-3-5-1-2-6(10)4-7(5)13-8/h1-4H,(H2-,9,10,11,12)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.272 g/mol  logS: -3.08562  SlogP: 1.5785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279128  Sterimol/B1: 2.56709  Sterimol/B2: 3.06005  Sterimol/B3: 3.38537
  Sterimol/B4: 5.3601  Sterimol/L: 12.1369 
 
 Surface and Volume Properties
  Accessible surface: 376.894  Positive charged surface: 138.023  Negative charged surface: 233.406  Volume: 176.25
  Hydrophobic surface: 219.119  Hydrophilic surface: 157.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs03538699
PUBCHEM-ZINC06092568