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ASINEX-ZINC06679958

 MMsINC code: MMs00443891
Type: Neutral
Formula: C14H14N2O5S2
SMILES:   s1c(C)c(S(=O)(=O)Nc2ccccc2C(OC)=O)cc1C(=O)N
InChI:   InChI=1/C14H14N2O5S2/c1-8-12(7-11(22-8)13(15)17)23(19,20)16-10-6-4-3-5-9(10)14(18)21-2/h3-7,16H,1-2H3,(H2,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.407 g/mol  logS: -3.80063  SlogP: 1.74282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257021  Sterimol/B1: 2.25321  Sterimol/B2: 4.47433  Sterimol/B3: 4.52858
  Sterimol/B4: 8.44215  Sterimol/L: 13.9383 
 
 Surface and Volume Properties
  Accessible surface: 533.79  Positive charged surface: 297.587  Negative charged surface: 236.203  Volume: 291.125
  Hydrophobic surface: 337.407  Hydrophilic surface: 196.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.