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IBS-ZINC05551772

 MMsINC code: MMs01955385
Type: Neutral
Formula: C21H18N4OS
SMILES:   S(CC(=O)Nc1ccccc1)C=1n2ncc(c2N=C(C=1)C)-c1ccccc1
InChI:   InChI=1/C21H18N4OS/c1-15-12-20(27-14-19(26)24-17-10-6-3-7-11-17)25-21(23-15)18(13-22-25)16-8-4-2-5-9-16/h2-13H,14H2,1H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.468 g/mol  logS: -6.68005  SlogP: 4.8264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152543  Sterimol/B1: 1.969  Sterimol/B2: 2.56231  Sterimol/B3: 3.69465
  Sterimol/B4: 8.01734  Sterimol/L: 21.6406 
 
 Surface and Volume Properties
  Accessible surface: 659.012  Positive charged surface: 377.545  Negative charged surface: 281.468  Volume: 357
  Hydrophobic surface: 556.334  Hydrophilic surface: 102.678
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.