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ASINEX-ZINC00680595

 MMsINC code: MMs00148692
Type: Neutral
Formula: C24H21N3O4S2
SMILES:   s1c2cc(NC(=O)c3ccccc3OC)ccc2nc1SCC(=O)Nc1ccccc1OC
InChI:   InChI=1/C24H21N3O4S2/c1-30-19-9-5-3-7-16(19)23(29)25-15-11-12-18-21(13-15)33-24(27-18)32-14-22(28)26-17-8-4-6-10-20(17)31-2/h3-13H,14H2,1-2H3,(H,25,29)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.581 g/mol  logS: -7.76031  SlogP: 5.2966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00582332  Sterimol/B1: 2.31977  Sterimol/B2: 2.43899  Sterimol/B3: 4.06469
  Sterimol/B4: 7.981  Sterimol/L: 24.7433 
 
 Surface and Volume Properties
  Accessible surface: 780.932  Positive charged surface: 486.233  Negative charged surface: 294.699  Volume: 430.875
  Hydrophobic surface: 640.518  Hydrophilic surface: 140.414
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.