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ENAMINE-ZINC04827459

 MMsINC code: MMs01553839
Type: Neutral
Formula: C22H18N2O4S
SMILES:   s1cccc1-c1nc2c(cccc2)c(c1)C(OC(C(=O)NCc1occc1)C)=O
InChI:   InChI=1/C22H18N2O4S/c1-14(21(25)23-13-15-6-4-10-27-15)28-22(26)17-12-19(20-9-5-11-29-20)24-18-8-3-2-7-16(17)18/h2-12,14H,13H2,1H3,(H,23,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.462 g/mol  logS: -6.39213  SlogP: 4.6844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389806  Sterimol/B1: 1.969  Sterimol/B2: 5.97582  Sterimol/B3: 6.00803
  Sterimol/B4: 7.90278  Sterimol/L: 18.8131 
 
 Surface and Volume Properties
  Accessible surface: 705.962  Positive charged surface: 353.022  Negative charged surface: 346.698  Volume: 371.875
  Hydrophobic surface: 576.925  Hydrophilic surface: 129.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.