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CHEMDIV-ZINC04927738

 MMsINC code: MMs00968863
Type: Neutral
Formula: C21H18N4OS2
SMILES:   s1ccnc1NC(=O)CSc1nc([nH]c1-c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C21H18N4OS2/c1-14-7-9-16(10-8-14)19-24-18(15-5-3-2-4-6-15)20(25-19)28-13-17(26)23-21-22-11-12-27-21/h2-12H,13H2,1H3,(H,24,25)(H,22,23,26)

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Potential Energy
Epot(MMFF94)=71.7878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.534 g/mol  logS: -8.34432  SlogP: 5.23942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170369  Sterimol/B1: 2.39833  Sterimol/B2: 2.94849  Sterimol/B3: 3.00919
  Sterimol/B4: 12.3024  Sterimol/L: 19.4093 
 
 Surface and Volume Properties
  Accessible surface: 701.403  Positive charged surface: 400.054  Negative charged surface: 301.349  Volume: 377.75
  Hydrophobic surface: 577.012  Hydrophilic surface: 124.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.