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ASINEX-ZINC06679533

MMsINC code: MMs00443575

Type: Ionized
Formula: C16H17N2O5S2-
SMILES:   s1c(C)c(S(=O)(=O)N(C)C)cc1C(=O)N(C)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C16H18N2O5S2/c1-10-14(25(22,23)17(2)3)9-13(24-10)15(19)18(4)12-8-6-5-7-11(12)16(20)21/h5-9H,1-4H3,(H,20,21)/p-1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.453 g/mol  logS: -3.51235  SlogP: 0.94692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307405  Sterimol/B1: 2.28042  Sterimol/B2: 4.42878  Sterimol/B3: 6.12342
  Sterimol/B4: 7.17263  Sterimol/L: 12.6876 
 
 Surface and Volume Properties
  Accessible surface: 540.712  Positive charged surface: 300.168  Negative charged surface: 240.543  Volume: 331.25
  Hydrophobic surface: 380.894  Hydrophilic surface: 159.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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MMs00443574
ASINEX-ZINC06679533