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IBS-ZINC06759284

 MMsINC code: MMs01969488
Type: Neutral
Formula: C21H20N2O5S
SMILES:   s1c(nc(C)c1C(=O)NCc1cc2OCOc2cc1)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H20N2O5S/c1-12-19(20(24)22-10-13-4-6-16-18(8-13)28-11-27-16)29-21(23-12)14-5-7-15(25-2)17(9-14)26-3/h4-9H,10-11H2,1-3H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.466 g/mol  logS: -5.37637  SlogP: 4.06082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294892  Sterimol/B1: 1.969  Sterimol/B2: 3.31621  Sterimol/B3: 4.27193
  Sterimol/B4: 10.1804  Sterimol/L: 19.636 
 
 Surface and Volume Properties
  Accessible surface: 699.656  Positive charged surface: 484.227  Negative charged surface: 215.429  Volume: 372.25
  Hydrophobic surface: 570.531  Hydrophilic surface: 129.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.