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ASINEX-ZINC01342614

 MMsINC code: MMs00240446
Type: Neutral
Formula: C24H24N4OS
SMILES:   s1cccc1C(=O)Nc1ccc(cc1)-c1nc2n(C=CC=C2)c1NC1CCCCC1
InChI:   InChI=1/C24H24N4OS/c29-24(20-9-6-16-30-20)26-19-13-11-17(12-14-19)22-23(25-18-7-2-1-3-8-18)28-15-5-4-10-21(28)27-22/h4-6,9-16,18,25H,1-3,7-8H2,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.549 g/mol  logS: -6.36642  SlogP: 6.106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023044  Sterimol/B1: 2.6416  Sterimol/B2: 2.69919  Sterimol/B3: 3.82057
  Sterimol/B4: 9.3378  Sterimol/L: 19.8455 
 
 Surface and Volume Properties
  Accessible surface: 687.837  Positive charged surface: 384.957  Negative charged surface: 302.879  Volume: 398.5
  Hydrophobic surface: 629.149  Hydrophilic surface: 58.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.