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CHEMBLOCK-ZINC02877109

 MMsINC code: MMs00534205
Type: Neutral
Formula: C26H27NO2S
SMILES:   S(Cc1ccccc1)c1ccccc1C(=O)NCCOc1cc2CCCCc2cc1
InChI:   InChI=1/C26H27NO2S/c28-26(24-12-6-7-13-25(24)30-19-20-8-2-1-3-9-20)27-16-17-29-23-15-14-21-10-4-5-11-22(21)18-23/h1-3,6-9,12-15,18H,4-5,10-11,16-17,19H2,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.573 g/mol  logS: -8.04127  SlogP: 5.93284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480385  Sterimol/B1: 2.23613  Sterimol/B2: 3.54112  Sterimol/B3: 4.65413
  Sterimol/B4: 8.3584  Sterimol/L: 22.5543 
 
 Surface and Volume Properties
  Accessible surface: 755.182  Positive charged surface: 478.76  Negative charged surface: 276.422  Volume: 417
  Hydrophobic surface: 698.324  Hydrophilic surface: 56.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.