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ASINEX-ZINC00875766

 MMsINC code: MMs00203589
Type: Neutral
Formula: C21H21N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C21H21N3O4S/c1-28-19-12-10-18(11-13-19)24(29(26,27)20-8-3-2-4-9-20)16-21(25)23-15-17-7-5-6-14-22-17/h2-14H,15-16H2,1H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -4.00793  SlogP: 2.8683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755694  Sterimol/B1: 2.33187  Sterimol/B2: 4.12834  Sterimol/B3: 4.15915
  Sterimol/B4: 12.2082  Sterimol/L: 17.218 
 
 Surface and Volume Properties
  Accessible surface: 687.782  Positive charged surface: 431.722  Negative charged surface: 256.06  Volume: 377.375
  Hydrophobic surface: 576.119  Hydrophilic surface: 111.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.