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ASINEX-ZINC00912489

 MMsINC code: MMs00216888
Type: Neutral
Formula: C21H26N2O5S
SMILES:   S(=O)(=O)(N(CC(=O)NCC1OCCC1)c1ccc(cc1)C)c1ccc(OC)cc1
InChI:   InChI=1/C21H26N2O5S/c1-16-5-7-17(8-6-16)23(15-21(24)22-14-19-4-3-13-28-19)29(25,26)20-11-9-18(27-2)10-12-20/h5-12,19H,3-4,13-15H2,1-2H3,(H,22,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.514 g/mol  logS: -4.51419  SlogP: 2.49412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750108  Sterimol/B1: 2.00123  Sterimol/B2: 3.3313  Sterimol/B3: 5.0669
  Sterimol/B4: 11.5624  Sterimol/L: 19.1383 
 
 Surface and Volume Properties
  Accessible surface: 712.616  Positive charged surface: 491.114  Negative charged surface: 221.502  Volume: 389.5
  Hydrophobic surface: 606.347  Hydrophilic surface: 106.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.