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PUBCHEM-ZINC00446046

 MMsINC code: MMs02685072
Type: Ionized
Formula: C12H10NO4S2-
SMILES:   S(=O)(=O)(c1cc(S(=O)([O-])=[NH])ccc1)c1ccccc1
InChI:   InChI=1/C12H10NO4S2/c13-19(16,17)12-8-4-7-11(9-12)18(14,15)10-5-2-1-3-6-10/h1-9H,(H-,13,16,17)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.347 g/mol  logS: -3.60043  SlogP: 1.491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133775  Sterimol/B1: 2.58208  Sterimol/B2: 3.45715  Sterimol/B3: 5.32866
  Sterimol/B4: 5.45076  Sterimol/L: 13.5624 
 
 Surface and Volume Properties
  Accessible surface: 473.133  Positive charged surface: 177.098  Negative charged surface: 296.035  Volume: 241.375
  Hydrophobic surface: 309.473  Hydrophilic surface: 163.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02685071
PUBCHEM-ZINC00446046