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ASINEX-ZINC06680748

 MMsINC code: MMs00444472
Type: Neutral
Formula: C17H20N2O4S2
SMILES:   s1cc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(O)cc1
InChI:   InChI=1/C17H20N2O4S2/c20-14-7-5-13(6-8-14)18-17(21)16-11-15(12-24-16)25(22,23)19-9-3-1-2-4-10-19/h5-8,11-12,20H,1-4,9-10H2,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.489 g/mol  logS: -3.66907  SlogP: 3.2707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428503  Sterimol/B1: 3.29006  Sterimol/B2: 3.64314  Sterimol/B3: 4.03749
  Sterimol/B4: 5.51136  Sterimol/L: 19.0826 
 
 Surface and Volume Properties
  Accessible surface: 594.209  Positive charged surface: 336.329  Negative charged surface: 257.88  Volume: 332.375
  Hydrophobic surface: 457.437  Hydrophilic surface: 136.772
 
 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.