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ENAMINE-ZINC03312861

 MMsINC code: MMs01365001
Type: Neutral
Formula: C20H21N3O2S
SMILES:   s1c2c(nc1CCC(=O)Nc1ccc(N3CCOCC3)cc1)cccc2
InChI:   InChI=1/C20H21N3O2S/c24-19(9-10-20-22-17-3-1-2-4-18(17)26-20)21-15-5-7-16(8-6-15)23-11-13-25-14-12-23/h1-8H,9-14H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -4.03408  SlogP: 3.70417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198468  Sterimol/B1: 2.11603  Sterimol/B2: 3.09786  Sterimol/B3: 4.42302
  Sterimol/B4: 4.49778  Sterimol/L: 21.7198 
 
 Surface and Volume Properties
  Accessible surface: 642.969  Positive charged surface: 426.604  Negative charged surface: 216.365  Volume: 345
  Hydrophobic surface: 555.115  Hydrophilic surface: 87.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.