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IBS-ZINC02195887

 MMsINC code: MMs01798790
Type: Neutral
Formula: C24H22N4O4S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1Nc1ccc(cc1)C(OCC)=O)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C24H22N4O4S/c1-3-32-24(29)17-10-12-18(13-11-17)25-22-23(27-21-7-5-4-6-20(21)26-22)28-33(30,31)19-14-8-16(2)9-15-19/h4-15H,3H2,1-2H3,(H,25,26)(H,27,28)

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Potential Energy
Epot(MMFF94)=114.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.53 g/mol  logS: -5.77162  SlogP: 4.65932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072652  Sterimol/B1: 3.4643  Sterimol/B2: 3.53977  Sterimol/B3: 6.15388
  Sterimol/B4: 8.50541  Sterimol/L: 20.9702 
 
 Surface and Volume Properties
  Accessible surface: 741.911  Positive charged surface: 420.937  Negative charged surface: 320.974  Volume: 415.625
  Hydrophobic surface: 563.228  Hydrophilic surface: 178.683
 
 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.