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IFLAB-ZINC02713650

 MMsINC code: MMs01999936
Type: Neutral
Formula: C23H26N2O4S
SMILES:   S(=O)(=O)(c1cnc2c(cc(OCC)cc2)c1N1CCCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C23H26N2O4S/c1-3-29-18-9-12-21-20(15-18)23(25-13-5-4-6-14-25)22(16-24-21)30(26,27)19-10-7-17(28-2)8-11-19/h7-12,15-16H,3-6,13-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.537 g/mol  logS: -5.0475  SlogP: 4.4652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194931  Sterimol/B1: 3.2573  Sterimol/B2: 4.83603  Sterimol/B3: 6.47158
  Sterimol/B4: 6.87682  Sterimol/L: 17.3572 
 
 Surface and Volume Properties
  Accessible surface: 650.74  Positive charged surface: 446.018  Negative charged surface: 201.74  Volume: 395.75
  Hydrophobic surface: 531.519  Hydrophilic surface: 119.221
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.