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IBS-ZINC06760288

 MMsINC code: MMs01970779
Type: Neutral
Formula: C21H22N2O4S
SMILES:   s1c(nc(C)c1C(=O)NCc1ccccc1OC)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H22N2O4S/c1-13-19(20(24)22-12-15-7-5-6-8-16(15)25-2)28-21(23-13)14-9-10-17(26-3)18(11-14)27-4/h5-11H,12H2,1-4H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -5.47165  SlogP: 4.34072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06541  Sterimol/B1: 2.00897  Sterimol/B2: 4.59804  Sterimol/B3: 5.08935
  Sterimol/B4: 9.76108  Sterimol/L: 17.7596 
 
 Surface and Volume Properties
  Accessible surface: 700.676  Positive charged surface: 497.297  Negative charged surface: 203.378  Volume: 374.5
  Hydrophobic surface: 627.804  Hydrophilic surface: 72.872
 
 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.