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PUBCHEM-ZINC06093154

 MMsINC code: MMs03539366
Type: Ionized
Formula: C6H6NO2S2-
SMILES:   S(=O)([O-])(=[NH])c1ccc(S)cc1
InChI:   InChI=1/C6H6NO2S2/c7-11(8,9)6-3-1-5(10)2-4-6/h1-4H,(H2-,7,8,9,10)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.251 g/mol  logS: -2.65386  SlogP: 0.9469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766811  Sterimol/B1: 2.45066  Sterimol/B2: 3.05365  Sterimol/B3: 3.07526
  Sterimol/B4: 4.91406  Sterimol/L: 11.1992 
 
 Surface and Volume Properties
  Accessible surface: 343.031  Positive charged surface: 121.341  Negative charged surface: 221.69  Volume: 148.875
  Hydrophobic surface: 179.491  Hydrophilic surface: 163.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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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MMs03539365
PUBCHEM-ZINC06093154