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ENAMINE-ZINC03453637

 MMsINC code: MMs01452387
Type: Neutral
Formula: C23H26N2O6S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(C(OCC(=O)Nc2ccccc2C(=O)C)=O)c(cc1)C
InChI:   InChI=1/C23H26N2O6S/c1-16-10-11-18(32(29,30)25-12-6-3-7-13-25)14-20(16)23(28)31-15-22(27)24-21-9-5-4-8-19(21)17(2)26/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.535 g/mol  logS: -5.21694  SlogP: 3.16772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288002  Sterimol/B1: 2.11838  Sterimol/B2: 2.57812  Sterimol/B3: 4.92271
  Sterimol/B4: 10.8598  Sterimol/L: 19.3 
 
 Surface and Volume Properties
  Accessible surface: 742.601  Positive charged surface: 459.547  Negative charged surface: 283.054  Volume: 414.375
  Hydrophobic surface: 596.133  Hydrophilic surface: 146.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.