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ASINEX-ZINC01329757

 MMsINC code: MMs00236824
Type: Neutral
Formula: C24H24N4OS
SMILES:   S(CC(=O)NCCc1ccccc1)c1ncc(cc1)-c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C24H24N4OS/c1-16-12-20-21(13-17(16)2)28-24(27-20)19-8-9-23(26-14-19)30-15-22(29)25-11-10-18-6-4-3-5-7-18/h3-9,12-14H,10-11,15H2,1-2H3,(H,25,29)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.549 g/mol  logS: -7.51454  SlogP: 4.69271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115314  Sterimol/B1: 2.3534  Sterimol/B2: 3.61365  Sterimol/B3: 3.6214
  Sterimol/B4: 7.98674  Sterimol/L: 25.7135 
 
 Surface and Volume Properties
  Accessible surface: 756.985  Positive charged surface: 461.765  Negative charged surface: 295.22  Volume: 408.375
  Hydrophobic surface: 629.949  Hydrophilic surface: 127.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.