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ENAMINE-ZINC06530331

 MMsINC code: MMs01667718
Type: Neutral
Formula: C26H31NO2S
SMILES:   S(C)c1ccc(cc1)CN(CC(O)COC(c1ccc(cc1)C)c1ccccc1)C
InChI:   InChI=1/C26H31NO2S/c1-20-9-13-23(14-10-20)26(22-7-5-4-6-8-22)29-19-24(28)18-27(2)17-21-11-15-25(30-3)16-12-21/h4-16,24,26,28H,17-19H2,1-3H3/t24-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.605 g/mol  logS: -6.22755  SlogP: 5.67772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996304  Sterimol/B1: 2.20931  Sterimol/B2: 4.38659  Sterimol/B3: 5.7768
  Sterimol/B4: 9.75693  Sterimol/L: 19.7685 
 
 Surface and Volume Properties
  Accessible surface: 777.8  Positive charged surface: 483.542  Negative charged surface: 294.258  Volume: 438
  Hydrophobic surface: 689.226  Hydrophilic surface: 88.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01667719
ENAMINE-ZINC06530331