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CHEMBLOCK-ZINC06668827

 MMsINC code: MMs00583112
Type: Neutral
Formula: C13H13NO5S2
SMILES:   s1cc(S(=O)(=O)N(C)c2ccc(OC)cc2)cc1C(O)=O
InChI:   InChI=1/C13H13NO5S2/c1-14(9-3-5-10(19-2)6-4-9)21(17,18)11-7-12(13(15)16)20-8-11/h3-8H,1-2H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.381 g/mol  logS: -2.94875  SlogP: 2.28  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795519  Sterimol/B1: 2.22794  Sterimol/B2: 2.39881  Sterimol/B3: 4.74689
  Sterimol/B4: 8.90238  Sterimol/L: 13.348 
 
 Surface and Volume Properties
  Accessible surface: 509.589  Positive charged surface: 274.91  Negative charged surface: 234.679  Volume: 268.5
  Hydrophobic surface: 344.348  Hydrophilic surface: 165.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00583113
CHEMBLOCK-ZINC06668827