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CHEMDIV-ZINC02926887

 MMsINC code: MMs00892622
Type: Neutral
Formula: C21H19N5OS
SMILES:   s1c2ncnc(N(C)c3ccccc3)c2c(C)c1C(=O)NCc1cccnc1
InChI:   InChI=1/C21H19N5OS/c1-14-17-19(26(2)16-8-4-3-5-9-16)24-13-25-21(17)28-18(14)20(27)23-12-15-7-6-10-22-11-15/h3-11,13H,12H2,1-2H3,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.483 g/mol  logS: -5.58448  SlogP: 4.35902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936274  Sterimol/B1: 2.92228  Sterimol/B2: 4.18998  Sterimol/B3: 5.72334
  Sterimol/B4: 6.73405  Sterimol/L: 17.6537 
 
 Surface and Volume Properties
  Accessible surface: 635.328  Positive charged surface: 404.545  Negative charged surface: 229.375  Volume: 366
  Hydrophobic surface: 512.257  Hydrophilic surface: 123.071
 
 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.