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IBS-ZINC02414861

 MMsINC code: MMs01856459
Type: Neutral
Formula: C24H22N4O4S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1NCc1cc3OCOc3cc1)cccc2)c1cc(C)c(cc1)C
InChI:   InChI=1/C24H22N4O4S/c1-15-7-9-18(11-16(15)2)33(29,30)28-24-23(26-19-5-3-4-6-20(19)27-24)25-13-17-8-10-21-22(12-17)32-14-31-21/h3-12H,13-14H2,1-2H3,(H,25,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.53 g/mol  logS: -5.43574  SlogP: 4.65464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077272  Sterimol/B1: 2.35464  Sterimol/B2: 3.0284  Sterimol/B3: 6.64876
  Sterimol/B4: 9.97741  Sterimol/L: 18.5437 
 
 Surface and Volume Properties
  Accessible surface: 717.002  Positive charged surface: 421.101  Negative charged surface: 295.901  Volume: 414
  Hydrophobic surface: 539.943  Hydrophilic surface: 177.059
 
 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.