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ASINEX-ZINC04848929

 MMsINC code: MMs00379320
Type: Neutral
Formula: C22H21N3O3S
SMILES:   S(CC(=O)Nc1cc(OC)ccc1OC)c1nc2c(cc1C#N)cc(cc2)CC
InChI:   InChI=1/C22H21N3O3S/c1-4-14-5-7-18-15(9-14)10-16(12-23)22(25-18)29-13-21(26)24-19-11-17(27-2)6-8-20(19)28-3/h5-11H,4,13H2,1-3H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -6.74334  SlogP: 4.41685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020282  Sterimol/B1: 2.19152  Sterimol/B2: 4.59804  Sterimol/B3: 5.10656
  Sterimol/B4: 7.94741  Sterimol/L: 20.9603 
 
 Surface and Volume Properties
  Accessible surface: 717.65  Positive charged surface: 472.272  Negative charged surface: 238.89  Volume: 384.5
  Hydrophobic surface: 518.157  Hydrophilic surface: 199.493
 
 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.