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ASINEX-ZINC06679991

 MMsINC code: MMs00443917
Type: Neutral
Formula: C13H14N2O4S2
SMILES:   s1c(C)c(S(=O)(=O)Nc2ccc(O)cc2)cc1C(=O)NC
InChI:   InChI=1/C13H14N2O4S2/c1-8-12(7-11(20-8)13(17)14-2)21(18,19)15-9-3-5-10(16)6-4-9/h3-7,15-16H,1-2H3,(H,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.397 g/mol  logS: -2.95096  SlogP: 1.92252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173503  Sterimol/B1: 2.11141  Sterimol/B2: 2.79294  Sterimol/B3: 5.66233
  Sterimol/B4: 8.75026  Sterimol/L: 13.0377 
 
 Surface and Volume Properties
  Accessible surface: 520.049  Positive charged surface: 291.022  Negative charged surface: 229.027  Volume: 275.75
  Hydrophobic surface: 339.033  Hydrophilic surface: 181.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.