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ENAMINE-ZINC06560820

 MMsINC code: MMs01674539
Type: Neutral
Formula: C21H19N3OS2
SMILES:   s1cccc1C(=O)Nc1scc(n1)-c1cc(n(Cc2ccccc2)c1C)C
InChI:   InChI=1/C21H19N3OS2/c1-14-11-17(15(2)24(14)12-16-7-4-3-5-8-16)18-13-27-21(22-18)23-20(25)19-9-6-10-26-19/h3-11,13H,12H2,1-2H3,(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.535 g/mol  logS: -5.76  SlogP: 5.85694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043608  Sterimol/B1: 2.56946  Sterimol/B2: 3.51249  Sterimol/B3: 3.97685
  Sterimol/B4: 8.1822  Sterimol/L: 19.1829 
 
 Surface and Volume Properties
  Accessible surface: 651.903  Positive charged surface: 318.241  Negative charged surface: 328.098  Volume: 368.25
  Hydrophobic surface: 566.158  Hydrophilic surface: 85.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.