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ASINEX-ZINC06681723

 MMsINC code: MMs00445200
Type: Ionized
Formula: C15H15N2O5S2-
SMILES:   s1cc(S(=O)(=O)NCCC)cc1C(=O)Nc1ccccc1C(=O)[O-]
InChI:   InChI=1/C15H16N2O5S2/c1-2-7-16-24(21,22)10-8-13(23-9-10)14(18)17-12-6-4-3-5-11(12)15(19)20/h3-6,8-9,16H,2,7H2,1H3,(H,17,18)(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.72333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.426 g/mol  logS: -3.75835  SlogP: 1.0522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054445  Sterimol/B1: 2.1517  Sterimol/B2: 3.43495  Sterimol/B3: 5.78153
  Sterimol/B4: 6.46935  Sterimol/L: 18.0252 
 
 Surface and Volume Properties
  Accessible surface: 589.41  Positive charged surface: 284.429  Negative charged surface: 304.98  Volume: 311
  Hydrophobic surface: 374.572  Hydrophilic surface: 214.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00445199
ASINEX-ZINC06681723