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ASINEX-ZINC00794206

 MMsINC code: MMs00166139
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3324 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: 0.0490606  Sterimol/B1: 3.76799  Sterimol/B2: 4.00101  Sterimol/B3: 4.86526
  Sterimol/B4: 5.00281  Sterimol/L: 17.1206 
 
 Surface and Volume Properties
  Accessible surface: 618.51  Positive charged surface: 429.607  Negative charged surface: 188.904  Volume: 347.375
  Hydrophobic surface: 455.419  Hydrophilic surface: 163.091
 
 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


MMs00166140
ASINEX-ZINC00794206