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ASINEX-ZINC06680834

 MMsINC code: MMs00444535
Type: Neutral
Formula: C16H18N2O5S2
SMILES:   s1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cc(ccc1O)C
InChI:   InChI=1/C16H18N2O5S2/c1-11-2-3-14(19)13(8-11)17-16(20)15-9-12(10-24-15)25(21,22)18-4-6-23-7-5-18/h2-3,8-10,19H,4-7H2,1H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.461 g/mol  logS: -3.47855  SlogP: 2.03532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300937  Sterimol/B1: 1.969  Sterimol/B2: 3.16754  Sterimol/B3: 4.3524
  Sterimol/B4: 7.55998  Sterimol/L: 17.5815 
 
 Surface and Volume Properties
  Accessible surface: 604.01  Positive charged surface: 359.67  Negative charged surface: 244.34  Volume: 322.5
  Hydrophobic surface: 452.87  Hydrophilic surface: 151.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.