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ENAMINE-ZINC06553432

 MMsINC code: MMs01673059
Type: Neutral
Formula: C21H28N4O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)Nc1n(ncc1)C1CCCC1)c1ccc(cc1)C
InChI:   InChI=1/C21H28N4O3S/c1-16-6-8-19(9-7-16)29(27,28)24-14-11-17(12-15-24)21(26)23-20-10-13-22-25(20)18-4-2-3-5-18/h6-10,13,17-18H,2-5,11-12,14-15H2,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.546 g/mol  logS: -3.67488  SlogP: 3.44152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114304  Sterimol/B1: 2.08975  Sterimol/B2: 4.01542  Sterimol/B3: 4.98602
  Sterimol/B4: 8.95284  Sterimol/L: 17.6014 
 
 Surface and Volume Properties
  Accessible surface: 685.368  Positive charged surface: 461.064  Negative charged surface: 224.304  Volume: 392
  Hydrophobic surface: 597.77  Hydrophilic surface: 87.598
 
 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: no related molecules available.