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IBS-ZINC05561150

 MMsINC code: MMs01955941
Type: Neutral
Formula: C22H20N4OS
SMILES:   S(CC(=O)Nc1ccccc1C)C=1n2ncc(c2N=C(C=1)C)-c1ccccc1
InChI:   InChI=1/C22H20N4OS/c1-15-8-6-7-11-19(15)25-20(27)14-28-21-12-16(2)24-22-18(13-23-26(21)22)17-9-4-3-5-10-17/h3-13H,14H2,1-2H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=135.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.495 g/mol  logS: -6.84052  SlogP: 5.13482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143403  Sterimol/B1: 2.47467  Sterimol/B2: 3.22362  Sterimol/B3: 3.88562
  Sterimol/B4: 6.68565  Sterimol/L: 21.5653 
 
 Surface and Volume Properties
  Accessible surface: 677.932  Positive charged surface: 393.735  Negative charged surface: 284.197  Volume: 371.875
  Hydrophobic surface: 583.707  Hydrophilic surface: 94.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.