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ASINEX-ZINC00728064

 MMsINC code: MMs00155770
Type: Tautomer
Formula: C24H22N4O5S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=
O)c1cccnc1
InChI:   InChI=1/C24H22N4O5S/c1-27(2)34(32,33)19-9-7-17(8-10-19)22(29)20-21(18-6-4-12-26-14-18)28(24(31)23(20)30)15-16-5-3-11-25-13-16/h3-14,21,29H,15H2,1-2H3/b22-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.529 g/mol  logS: -3.02778  SlogP: 2.7107  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108195  Sterimol/B1: 2.35116  Sterimol/B2: 5.04091  Sterimol/B3: 5.83015
  Sterimol/B4: 5.92725  Sterimol/L: 17.3115 
 
 Surface and Volume Properties
  Accessible surface: 652.605  Positive charged surface: 446.397  Negative charged surface: 206.208  Volume: 425.875
  Hydrophobic surface: 454.698  Hydrophilic surface: 197.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00155769
ASINEX-ZINC00728064