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ASINEX-ZINC00784138

 MMsINC code: MMs00162880
Type: Neutral
Formula: C23H19N3O3S
SMILES:   S(CC(=O)NCc1cc(ccc1O)C(=O)c1ccccc1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H19N3O3S/c27-20-11-10-16(22(29)15-6-2-1-3-7-15)12-17(20)13-24-21(28)14-30-23-25-18-8-4-5-9-19(18)26-23/h1-12,27H,13-14H2,(H,24,28)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.489 g/mol  logS: -7.07905  SlogP: 4.1744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673239  Sterimol/B1: 2.50197  Sterimol/B2: 4.32256  Sterimol/B3: 4.86696
  Sterimol/B4: 9.60996  Sterimol/L: 20.2996 
 
 Surface and Volume Properties
  Accessible surface: 713.383  Positive charged surface: 397.423  Negative charged surface: 315.96  Volume: 386.625
  Hydrophobic surface: 497.621  Hydrophilic surface: 215.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.