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ENAMINE-ZINC04949872

MMsINC code: MMs01569548

Type: Neutral
Formula: C20H27N3O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)\C=C\C(=O)NCCCN1CCCC1=O
InChI:   InChI=1/C20H27N3O5S/c24-19(21-10-2-12-22-11-1-3-20(22)25)9-6-17-4-7-18(8-5-17)29(26,27)23-13-15-28-16-14-23/h4-9H,1-3,10-16H2,(H,21,24)/b9-6+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.9564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.518 g/mol  logS: -2.74275  SlogP: 0.8494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254371  Sterimol/B1: 2.46642  Sterimol/B2: 3.52406  Sterimol/B3: 4.15009
  Sterimol/B4: 7.65077  Sterimol/L: 22.637 
 
 Surface and Volume Properties
  Accessible surface: 719.37  Positive charged surface: 491.419  Negative charged surface: 227.951  Volume: 390.375
  Hydrophobic surface: 561.959  Hydrophilic surface: 157.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.