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ASINEX-ZINC00410890

 MMsINC code: MMs00128659
Type: Neutral
Formula: C18H22N2O3S
SMILES:   S(CC(=O)N1CCOCC1)c1nc2cc(OC)ccc2cc1CC
InChI:   InChI=1/C18H22N2O3S/c1-3-13-10-14-4-5-15(22-2)11-16(14)19-18(13)24-12-17(21)20-6-8-23-9-7-20/h4-5,10-11H,3,6-9,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.451 g/mol  logS: -4.39021  SlogP: 2.75667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306755  Sterimol/B1: 2.27732  Sterimol/B2: 2.54623  Sterimol/B3: 3.78588
  Sterimol/B4: 11.0313  Sterimol/L: 16.2053 
 
 Surface and Volume Properties
  Accessible surface: 608.672  Positive charged surface: 446.304  Negative charged surface: 157.002  Volume: 328.375
  Hydrophobic surface: 494.683  Hydrophilic surface: 113.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.