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ASINEX-ZINC01372034

 MMsINC code: MMs00250504
Type: Neutral
Formula: C29H36N6OS2
SMILES:   s1c2CC(CCc2c2c1ncnc2N1CCN(CC1)C(=O)CCSc1nc2c(n1C)cccc2)C(C)(
C)C
InChI:   InChI=1/C29H36N6OS2/c1-29(2,3)19-9-10-20-23(17-19)38-27-25(20)26(30-18-31-27)35-14-12-34(13-15-35)24(36)11-16-37-28-32-21-7-5-6-8-22(21)33(28)4/h5-8,18-19H,9-17H2,1-4H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.78 g/mol  logS: -9.76956  SlogP: 5.91914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471134  Sterimol/B1: 2.36592  Sterimol/B2: 3.88225  Sterimol/B3: 5.36607
  Sterimol/B4: 10.9954  Sterimol/L: 24.4555 
 
 Surface and Volume Properties
  Accessible surface: 866.521  Positive charged surface: 593.097  Negative charged surface: 269.666  Volume: 525.5
  Hydrophobic surface: 654.085  Hydrophilic surface: 212.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.