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ENAMINE-ZINC05603559

 MMsINC code: MMs01626860
Type: Neutral
Formula: C21H19N3O2S2
SMILES:   S(=O)(=O)(\N=C(/N=C(\SCc1ccccc1)/N)\c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H19N3O2S2/c22-21(27-16-17-10-4-1-5-11-17)23-20(18-12-6-2-7-13-18)24-28(25,26)19-14-8-3-9-15-19/h1-15H,16H2,(H2,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.534 g/mol  logS: -7.07654  SlogP: 4.3366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875705  Sterimol/B1: 3.76341  Sterimol/B2: 4.19837  Sterimol/B3: 4.77426
  Sterimol/B4: 8.75426  Sterimol/L: 18.0131 
 
 Surface and Volume Properties
  Accessible surface: 679.509  Positive charged surface: 355.66  Negative charged surface: 323.848  Volume: 374
  Hydrophobic surface: 548.633  Hydrophilic surface: 130.876
 
 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.