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IBS-ZINC02416847

 MMsINC code: MMs01857088
Type: Neutral
Formula: C26H26N4O4S
SMILES:   S(=O)(=O)(N1c2nc3c(nc2N(C1)CCc1cc(OC)c(OC)cc1)cccc3)c1ccc(cc
1)C
InChI:   InChI=1/C26H26N4O4S/c1-18-8-11-20(12-9-18)35(31,32)30-17-29(15-14-19-10-13-23(33-2)24(16-19)34-3)25-26(30)28-22-7-5-4-6-21(22)27-25/h4-13,16H,14-15,17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.584 g/mol  logS: -5.22982  SlogP: 4.17089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621244  Sterimol/B1: 2.78779  Sterimol/B2: 3.88738  Sterimol/B3: 5.79418
  Sterimol/B4: 9.99725  Sterimol/L: 21.0211 
 
 Surface and Volume Properties
  Accessible surface: 789.387  Positive charged surface: 512.439  Negative charged surface: 276.947  Volume: 451.25
  Hydrophobic surface: 669.43  Hydrophilic surface: 119.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.