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ENAMINE-ZINC03281563

 MMsINC code: MMs01348217
Type: Neutral
Formula: C24H27N3O3S
SMILES:   S(CCC(N1C(=O)c2c(cccc2)C1=O)C(=O)Nc1ccccc1N1CCCCC1)C
InChI:   InChI=1/C24H27N3O3S/c1-31-16-13-21(27-23(29)17-9-3-4-10-18(17)24(27)30)22(28)25-19-11-5-6-12-20(19)26-14-7-2-8-15-26/h3-6,9-12,21H,2,7-8,13-16H2,1H3,(H,25,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.564 g/mol  logS: -5.80637  SlogP: 4.0333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812761  Sterimol/B1: 2.41077  Sterimol/B2: 4.12177  Sterimol/B3: 4.32248
  Sterimol/B4: 11.9825  Sterimol/L: 17.3456 
 
 Surface and Volume Properties
  Accessible surface: 710.602  Positive charged surface: 432.283  Negative charged surface: 278.319  Volume: 419.875
  Hydrophobic surface: 584.861  Hydrophilic surface: 125.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.