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ASINEX-ZINC00821907

 MMsINC code: MMs00181352
Type: Neutral
Formula: C23H20N4O4S
SMILES:   S(=O)(=O)(N\N=C\1/c2c(N(CC(=O)Nc3cc(ccc3)C)C/1=O)cccc2)c1ccc
cc1
InChI:   InChI=1/C23H20N4O4S/c1-16-8-7-9-17(14-16)24-21(28)15-27-20-13-6-5-12-19(20)22(23(27)29)25-26-32(30,31)18-10-3-2-4-11-18/h2-14,26H,15H2,1H3,(H,24,28)/b25-22-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.503 g/mol  logS: -6.52673  SlogP: 2.66292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539436  Sterimol/B1: 3.80764  Sterimol/B2: 4.31226  Sterimol/B3: 5.1491
  Sterimol/B4: 6.95678  Sterimol/L: 20.904 
 
 Surface and Volume Properties
  Accessible surface: 723.386  Positive charged surface: 387.272  Negative charged surface: 336.115  Volume: 401.5
  Hydrophobic surface: 561.702  Hydrophilic surface: 161.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.