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IBS-ZINC02355976

 MMsINC code: MMs01841827
Type: Neutral
Formula: C26H26N4O4S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1Nc1ccc(cc1)C(OCCCC)=O)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C26H26N4O4S/c1-3-4-17-34-26(31)19-11-13-20(14-12-19)27-24-25(29-23-8-6-5-7-22(23)28-24)30-35(32,33)21-15-9-18(2)10-16-21/h5-16H,3-4,17H2,1-2H3,(H,27,28)(H,29,30)

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Potential Energy
Epot(MMFF94)=114.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.584 g/mol  logS: -6.48861  SlogP: 5.43952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553505  Sterimol/B1: 3.71009  Sterimol/B2: 3.83388  Sterimol/B3: 6.00928
  Sterimol/B4: 8.49065  Sterimol/L: 23.111 
 
 Surface and Volume Properties
  Accessible surface: 795.821  Positive charged surface: 473.817  Negative charged surface: 322.004  Volume: 451.375
  Hydrophobic surface: 616.618  Hydrophilic surface: 179.203
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.