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ASINEX-ZINC01342928

 MMsINC code: MMs00240663
Type: Neutral
Formula: C23H27N3O3S
SMILES:   S(CC(=O)NCCc1cc(OC)c(OC)cc1)c1nc(nc2c1cccc2)C(C)C
InChI:   InChI=1/C23H27N3O3S/c1-15(2)22-25-18-8-6-5-7-17(18)23(26-22)30-14-21(27)24-12-11-16-9-10-19(28-3)20(13-16)29-4/h5-10,13,15H,11-12,14H2,1-4H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -5.96561  SlogP: 4.22137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611384  Sterimol/B1: 2.5738  Sterimol/B2: 4.54106  Sterimol/B3: 5.00053
  Sterimol/B4: 9.40288  Sterimol/L: 21.9435 
 
 Surface and Volume Properties
  Accessible surface: 758.484  Positive charged surface: 521.229  Negative charged surface: 231.971  Volume: 414.75
  Hydrophobic surface: 596.621  Hydrophilic surface: 161.863
 
 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.