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CHEMBLOCK-ZINC00386196

 MMsINC code: MMs00504429
Type: Ionized
Formula: C12H10NO4S2-
SMILES:   s1cc(S(=O)(=O)N(C)c2ccccc2)cc1C(=O)[O-]
InChI:   InChI=1/C12H11NO4S2/c1-13(9-5-3-2-4-6-9)19(16,17)10-7-11(12(14)15)18-8-10/h2-8H,1H3,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.347 g/mol  logS: -3.15882  SlogP: 0.9367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247902  Sterimol/B1: 2.39163  Sterimol/B2: 2.51644  Sterimol/B3: 5.37877
  Sterimol/B4: 7.89624  Sterimol/L: 11.4538 
 
 Surface and Volume Properties
  Accessible surface: 452.696  Positive charged surface: 202.505  Negative charged surface: 250.191  Volume: 246
  Hydrophobic surface: 310.139  Hydrophilic surface: 142.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00504428
CHEMBLOCK-ZINC00386196