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IFLAB-ZINC01233946

 MMsINC code: MMs01983655
Type: Neutral
Formula: C21H22N4O6S
SMILES:   S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)c2ccc(OCC)cc2)cc1
InChI:   InChI=1/C21H22N4O6S/c1-4-31-16-9-5-14(6-10-16)20(26)22-15-7-11-17(12-8-15)32(27,28)25-18-13-19(29-2)24-21(23-18)30-3/h5-13H,4H2,1-3H3,(H,22,26)(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.495 g/mol  logS: -5.62218  SlogP: 2.9456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417341  Sterimol/B1: 2.88275  Sterimol/B2: 3.8053  Sterimol/B3: 4.42095
  Sterimol/B4: 8.50894  Sterimol/L: 20.7087 
 
 Surface and Volume Properties
  Accessible surface: 742.906  Positive charged surface: 480.874  Negative charged surface: 262.031  Volume: 402.875
  Hydrophobic surface: 543.394  Hydrophilic surface: 199.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.