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ASINEX-ZINC01354726

 MMsINC code: MMs00243873
Type: Neutral
Formula: C21H19N3O3S
SMILES:   S(CC(=O)Nc1cc(ccc1OC)C)c1nc2cc(OC)ccc2cc1C#N
InChI:   InChI=1/C21H19N3O3S/c1-13-4-7-19(27-3)18(8-13)23-20(25)12-28-21-15(11-22)9-14-5-6-16(26-2)10-17(14)24-21/h4-10H,12H2,1-3H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.467 g/mol  logS: -6.22812  SlogP: 4.1629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170644  Sterimol/B1: 2.15576  Sterimol/B2: 4.10849  Sterimol/B3: 4.96927
  Sterimol/B4: 8.32472  Sterimol/L: 18.4881 
 
 Surface and Volume Properties
  Accessible surface: 685.275  Positive charged surface: 444.055  Negative charged surface: 236.087  Volume: 366.375
  Hydrophobic surface: 515.72  Hydrophilic surface: 169.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.