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ASINEX-ZINC00908173

 MMsINC code: MMs00215865
Type: Tautomer
Formula: C23H21N3O6S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=
O)c1occc1
InChI:   InChI=1/C23H21N3O6S/c1-25(2)33(30,31)17-9-7-16(8-10-17)21(27)19-20(18-6-4-12-32-18)26(23(29)22(19)28)14-15-5-3-11-24-13-15/h3-13,20,27H,14H2,1-2H3/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.502 g/mol  logS: -4.03749  SlogP: 2.9087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104339  Sterimol/B1: 2.31308  Sterimol/B2: 5.00408  Sterimol/B3: 5.87206
  Sterimol/B4: 5.93763  Sterimol/L: 17.3139 
 
 Surface and Volume Properties
  Accessible surface: 654.922  Positive charged surface: 427.601  Negative charged surface: 227.321  Volume: 410.625
  Hydrophobic surface: 457.492  Hydrophilic surface: 197.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:


MMs00215863
ASINEX-ZINC00908173