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ASINEX-ZINC04941276

 MMsINC code: MMs00406702
Type: Neutral
Formula: C18H27N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)NCCCN1CCOCC1)c1cc(ccc1)C(=O)C)C
InChI:   InChI=1/C18H27N3O5S/c1-15(22)16-5-3-6-17(13-16)21(27(2,24)25)14-18(23)19-7-4-8-20-9-11-26-12-10-20/h3,5-6,13H,4,7-12,14H2,1-2H3,(H,19,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.496 g/mol  logS: -2.17442  SlogP: 0.4937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684879  Sterimol/B1: 2.30947  Sterimol/B2: 3.43925  Sterimol/B3: 5.2698
  Sterimol/B4: 9.68831  Sterimol/L: 19.2776 
 
 Surface and Volume Properties
  Accessible surface: 684.646  Positive charged surface: 482.032  Negative charged surface: 202.614  Volume: 369.375
  Hydrophobic surface: 534.941  Hydrophilic surface: 149.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00406703
ASINEX-ZINC04941276