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ASINEX-ZINC00783914

 MMsINC code: MMs00162706
Type: Neutral
Formula: C18H27N3O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N1CCN(CC1)C)c1ccc(OC)cc1
InChI:   InChI=1/C18H27N3O4S/c1-19-11-13-20(14-12-19)18(22)15-7-9-21(10-8-15)26(23,24)17-5-3-16(25-2)4-6-17/h3-6,15H,7-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.497 g/mol  logS: -1.77099  SlogP: 0.8699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680677  Sterimol/B1: 2.31935  Sterimol/B2: 3.72605  Sterimol/B3: 4.14883
  Sterimol/B4: 7.07819  Sterimol/L: 19.186 
 
 Surface and Volume Properties
  Accessible surface: 630.165  Positive charged surface: 479.221  Negative charged surface: 150.944  Volume: 354.375
  Hydrophobic surface: 538.594  Hydrophilic surface: 91.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00162707
ASINEX-ZINC00783914