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IFLAB-ZINC01116538

 MMsINC code: MMs01983318
Type: Neutral
Formula: C22H22N4O4S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)\C=C\c2ccc(OC)cc2)cc1
InChI:   InChI=1/C22H22N4O4S/c1-15-14-16(2)24-22(23-15)26-31(28,29)20-11-7-18(8-12-20)25-21(27)13-6-17-4-9-19(30-3)10-5-17/h4-14H,1-3H3,(H,25,27)(H,23,24,26)/b13-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.508 g/mol  logS: -5.70429  SlogP: 3.55474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306508  Sterimol/B1: 2.29251  Sterimol/B2: 3.10589  Sterimol/B3: 5.51686
  Sterimol/B4: 7.84594  Sterimol/L: 21.9199 
 
 Surface and Volume Properties
  Accessible surface: 708.578  Positive charged surface: 418.712  Negative charged surface: 289.867  Volume: 399.875
  Hydrophobic surface: 548.49  Hydrophilic surface: 160.088
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.