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CHEMDIV-ZINC04911485

 MMsINC code: MMs00964879
Type: Neutral
Formula: C22H19N3OS2
SMILES:   s1cccc1CNC(=O)c1cc(nc2c1cccc2)Nc1cc(SC)ccc1
InChI:   InChI=1/C22H19N3OS2/c1-27-16-7-4-6-15(12-16)24-21-13-19(18-9-2-3-10-20(18)25-21)22(26)23-14-17-8-5-11-28-17/h2-13H,14H2,1H3,(H,23,26)(H,24,25)

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Potential Energy
Epot(MMFF94)=88.8552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.546 g/mol  logS: -6.6471  SlogP: 5.9582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360562  Sterimol/B1: 2.46231  Sterimol/B2: 4.65387  Sterimol/B3: 4.67706
  Sterimol/B4: 7.8452  Sterimol/L: 18.5895 
 
 Surface and Volume Properties
  Accessible surface: 677.695  Positive charged surface: 342.732  Negative charged surface: 329.565  Volume: 378.25
  Hydrophobic surface: 567.822  Hydrophilic surface: 109.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.