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ASINEX-ZINC00885016

 MMsINC code: MMs00207652
Type: Neutral
Formula: C21H21N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1ccccc1OC)c1ccccc1
InChI:   InChI=1/C21H21N3O4S/c1-28-20-13-6-5-12-19(20)24(29(26,27)18-10-3-2-4-11-18)16-21(25)23-15-17-9-7-8-14-22-17/h2-14H,15-16H2,1H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.125 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: 0.101032  Sterimol/B1: 2.23109  Sterimol/B2: 2.37523  Sterimol/B3: 6.26129
  Sterimol/B4: 10.3219  Sterimol/L: 17.4088 
 
 Surface and Volume Properties
  Accessible surface: 674.847  Positive charged surface: 430.441  Negative charged surface: 244.406  Volume: 377.75
  Hydrophobic surface: 579.86  Hydrophilic surface: 94.987
 
 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.