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CHEMDIV-ZINC05195435

 MMsINC code: MMs00994913
Type: Neutral
Formula: C22H16N2O4S
SMILES:   s1c2c(nc1-c1cc(NC(=O)c3cc4OCCOc4cc3)ccc1O)cccc2
InChI:   InChI=1/C22H16N2O4S/c25-17-7-6-14(12-15(17)22-24-16-3-1-2-4-20(16)29-22)23-21(26)13-5-8-18-19(11-13)28-10-9-27-18/h1-8,11-12,25H,9-10H2,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.446 g/mol  logS: -6.61329  SlogP: 4.6924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142633  Sterimol/B1: 2.87509  Sterimol/B2: 3.21186  Sterimol/B3: 3.58168
  Sterimol/B4: 8.3151  Sterimol/L: 20.1212 
 
 Surface and Volume Properties
  Accessible surface: 650.247  Positive charged surface: 393.5  Negative charged surface: 256.748  Volume: 358.5
  Hydrophobic surface: 536.185  Hydrophilic surface: 114.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.