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IFLAB-ZINC05143374

 MMsINC code: MMs02070160
Type: Neutral
Formula: C22H18N4O2S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1nnc(cc1)-c1ccc(-n2nccc2)cc1
InChI:   InChI=1/C22H18N4O2S/c1-28-19-9-5-17(6-10-19)21(27)15-29-22-12-11-20(24-25-22)16-3-7-18(8-4-16)26-14-2-13-23-26/h2-14H,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.478 g/mol  logS: -6.15094  SlogP: 4.3129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0018644  Sterimol/B1: 2.13989  Sterimol/B2: 2.3751  Sterimol/B3: 2.3777
  Sterimol/B4: 9.12181  Sterimol/L: 22.2892 
 
 Surface and Volume Properties
  Accessible surface: 691.89  Positive charged surface: 376.827  Negative charged surface: 309.471  Volume: 380
  Hydrophobic surface: 542.585  Hydrophilic surface: 149.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.