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ENAMINE-ZINC05214672

 MMsINC code: MMs01599868
Type: Neutral
Formula: C21H34N2O5S
SMILES:   s1c(C(OCC)=O)c(C)c(C(OCC)=O)c1NC(=O)CN(CC(C)C)CC(C)C
InChI:   InChI=1/C21H34N2O5S/c1-8-27-20(25)17-15(7)18(21(26)28-9-2)29-19(17)22-16(24)12-23(10-13(3)4)11-14(5)6/h13-14H,8-12H2,1-7H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.578 g/mol  logS: -4.64264  SlogP: 3.96242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17226  Sterimol/B1: 2.50982  Sterimol/B2: 4.29908  Sterimol/B3: 6.1448
  Sterimol/B4: 13.4335  Sterimol/L: 15.5216 
 
 Surface and Volume Properties
  Accessible surface: 759.324  Positive charged surface: 534.532  Negative charged surface: 224.792  Volume: 424
  Hydrophobic surface: 563.799  Hydrophilic surface: 195.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01599869
ENAMINE-ZINC05214672