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IFLAB-ZINC02709466

 MMsINC code: MMs01997942
Type: Neutral
Formula: C24H20N4O4S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChI:   InChI=1/C24H20N4O4S/c1-17-15-16-25-24(26-17)28-33(30,31)22-13-9-19(10-14-22)27-23(29)18-7-11-21(12-8-18)32-20-5-3-2-4-6-20/h2-16H,1H3,(H,27,29)(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.514 g/mol  logS: -6.61741  SlogP: 4.63042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534996  Sterimol/B1: 2.20451  Sterimol/B2: 2.95372  Sterimol/B3: 5.18448
  Sterimol/B4: 9.01951  Sterimol/L: 19.986 
 
 Surface and Volume Properties
  Accessible surface: 740.099  Positive charged surface: 409.496  Negative charged surface: 330.604  Volume: 412.75
  Hydrophobic surface: 596.685  Hydrophilic surface: 143.414
 
 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.