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ASINEX-ZINC04320435

 MMsINC code: MMs00325582
Type: Neutral
Formula: C18H24N2O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)C2CCCCC2C(O)=O)cc1
InChI:   InChI=1/C18H24N2O6S/c21-17(15-3-1-2-4-16(15)18(22)23)19-13-5-7-14(8-6-13)27(24,25)20-9-11-26-12-10-20/h5-8,15-16H,1-4,9-12H2,(H,19,21)(H,22,23)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.464 g/mol  logS: -2.88363  SlogP: 1.537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518265  Sterimol/B1: 2.58119  Sterimol/B2: 3.36097  Sterimol/B3: 4.45653
  Sterimol/B4: 7.261  Sterimol/L: 16.98 
 
 Surface and Volume Properties
  Accessible surface: 618.464  Positive charged surface: 430.152  Negative charged surface: 188.312  Volume: 347.375
  Hydrophobic surface: 452.123  Hydrophilic surface: 166.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00325583
ASINEX-ZINC04320435