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COMGENEX-ZINC04977650

 MMsINC code: MMs01172179
Type: Neutral
Formula: C21H23NO3S
SMILES:   S1CCN(C(=O)C2CC2c2ccccc2)C1c1cc(OC)ccc1OC
InChI:   InChI=1/C21H23NO3S/c1-24-15-8-9-19(25-2)18(12-15)21-22(10-11-26-21)20(23)17-13-16(17)14-6-4-3-5-7-14/h3-9,12,16-17,21H,10-11,13H2,1-2H3/t16-,17-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.485 g/mol  logS: -4.35825  SlogP: 4.177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.389221  Sterimol/B1: 2.43891  Sterimol/B2: 3.18422  Sterimol/B3: 8.21045
  Sterimol/B4: 9.3094  Sterimol/L: 12.6291 
 
 Surface and Volume Properties
  Accessible surface: 628.698  Positive charged surface: 451.21  Negative charged surface: 177.488  Volume: 359.125
  Hydrophobic surface: 559.949  Hydrophilic surface: 68.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.