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ASINEX-ZINC06680896

 MMsINC code: MMs00444598
Type: Neutral
Formula: C18H22N2O4S2
SMILES:   s1cc(S(=O)(=O)N2CC(CCC2)C)cc1C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C18H22N2O4S2/c1-13-4-3-9-20(11-13)26(22,23)16-10-17(25-12-16)18(21)19-14-5-7-15(24-2)8-6-14/h5-8,10,12-13H,3-4,9,11H2,1-2H3,(H,19,21)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.516 g/mol  logS: -4.0814  SlogP: 3.4296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739844  Sterimol/B1: 2.18015  Sterimol/B2: 3.76232  Sterimol/B3: 4.69336
  Sterimol/B4: 7.99722  Sterimol/L: 18.4503 
 
 Surface and Volume Properties
  Accessible surface: 631.053  Positive charged surface: 384.574  Negative charged surface: 246.479  Volume: 351.875
  Hydrophobic surface: 501.549  Hydrophilic surface: 129.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.