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ENAMINE-ZINC03888575

 MMsINC code: MMs01529660
Type: Ionized
Formula: C15H10NO4S2-
SMILES:   s1cccc1S(=O)(=O)Nc1cc2c(cc1C(=O)[O-])cccc2
InChI:   InChI=1/C15H11NO4S2/c17-15(18)12-8-10-4-1-2-5-11(10)9-13(12)16-22(19,20)14-6-3-7-21-14/h1-9,16H,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.38 g/mol  logS: -5.11946  SlogP: 2.0656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271869  Sterimol/B1: 4.24386  Sterimol/B2: 4.80649  Sterimol/B3: 5.07238
  Sterimol/B4: 5.07472  Sterimol/L: 12.4195 
 
 Surface and Volume Properties
  Accessible surface: 494.799  Positive charged surface: 185.607  Negative charged surface: 299.75  Volume: 274.375
  Hydrophobic surface: 352.506  Hydrophilic surface: 142.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs01529659
ENAMINE-ZINC03888575