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CHEMSTAR-ZINC03991741

 MMsINC code: MMs01085978
Type: Neutral
Formula: C26H26N2O5S
SMILES:   S(=O)(=O)(Nc1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(OC)cc2)cc1)c1ccc(c
c1)C
InChI:   InChI=1/C26H26N2O5S/c1-5-33-26(29)25-18(3)28(20-9-11-21(32-4)12-10-20)24-15-8-19(16-23(24)25)27-34(30,31)22-13-6-17(2)7-14-22/h6-16,27H,5H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.569 g/mol  logS: -6.60112  SlogP: 5.23344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188545  Sterimol/B1: 2.35937  Sterimol/B2: 5.04484  Sterimol/B3: 5.0812
  Sterimol/B4: 12.8132  Sterimol/L: 16.7653 
 
 Surface and Volume Properties
  Accessible surface: 782.005  Positive charged surface: 474.581  Negative charged surface: 302.873  Volume: 447.875
  Hydrophobic surface: 632.409  Hydrophilic surface: 149.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.