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IFLAB-ZINC02698947

 MMsINC code: MMs01995535
Type: Neutral
Formula: C26H30N2O5S
SMILES:   S(=O)(=O)(c1cnc2c(cc(OCC)cc2)c1N1CCC(CC1)C(OCC)=O)c1ccc(cc1)
C
InChI:   InChI=1/C26H30N2O5S/c1-4-32-20-8-11-23-22(16-20)25(28-14-12-19(13-15-28)26(29)33-5-2)24(17-27-23)34(30,31)21-9-6-18(3)7-10-21/h6-11,16-17,19H,4-5,12-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.601 g/mol  logS: -5.76113  SlogP: 4.55422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183073  Sterimol/B1: 3.49145  Sterimol/B2: 4.30886  Sterimol/B3: 6.18067
  Sterimol/B4: 9.75274  Sterimol/L: 15.6289 
 
 Surface and Volume Properties
  Accessible surface: 747.505  Positive charged surface: 493.609  Negative charged surface: 250.063  Volume: 448.125
  Hydrophobic surface: 582.545  Hydrophilic surface: 164.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.