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ASINEX-ZINC01378053

 MMsINC code: MMs00251508
Type: Neutral
Formula: C22H22N2O4S
SMILES:   s1cccc1C(=O)N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)C1CCCC1
InChI:   InChI=1/C22H22N2O4S/c25-21-15(10-14-11-18-19(12-17(14)23-21)28-8-7-27-18)13-24(16-4-1-2-5-16)22(26)20-6-3-9-29-20/h3,6,9-12,16H,1-2,4-5,7-8,13H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -5.07145  SlogP: 3.9398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107208  Sterimol/B1: 2.32135  Sterimol/B2: 3.38736  Sterimol/B3: 5.77087
  Sterimol/B4: 8.4902  Sterimol/L: 16.6698 
 
 Surface and Volume Properties
  Accessible surface: 624.318  Positive charged surface: 414.295  Negative charged surface: 210.023  Volume: 365.875
  Hydrophobic surface: 522.944  Hydrophilic surface: 101.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.