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ENAMINE-ZINC03332845

 MMsINC code: MMs01377847
Type: Neutral
Formula: C21H20FN3O3S3
SMILES:   s1cc(nc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)-c1ccc(F)cc1
InChI:   InChI=1/C21H20FN3O3S3/c22-16-5-3-15(4-6-16)19-13-29-21(24-19)30-14-20(26)23-17-7-9-18(10-8-17)31(27,28)25-11-1-2-12-25/h3-10,13H,1-2,11-12,14H2,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.605 g/mol  logS: -7.03018  SlogP: 4.4645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247077  Sterimol/B1: 2.96213  Sterimol/B2: 4.28375  Sterimol/B3: 4.34792
  Sterimol/B4: 5.4575  Sterimol/L: 24.5287 
 
 Surface and Volume Properties
  Accessible surface: 737.875  Positive charged surface: 388.455  Negative charged surface: 349.42  Volume: 409.5
  Hydrophobic surface: 579.818  Hydrophilic surface: 158.057
 
 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.