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COMGENEX-ZINC04782361

 MMsINC code: MMs01160773
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S1CC(N(C(=O)C)C1c1cc(OC)c(OC)cc1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C22H26N2O4S/c1-14(16-8-6-5-7-9-16)23-21(26)18-13-29-22(24(18)15(2)25)17-10-11-19(27-3)20(12-17)28-4/h5-12,14,18,22H,13H2,1-4H3,(H,23,26)/t14-,18-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -4.82227  SlogP: 3.7347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134581  Sterimol/B1: 3.3606  Sterimol/B2: 4.74627  Sterimol/B3: 5.76228
  Sterimol/B4: 7.07723  Sterimol/L: 18.1643 
 
 Surface and Volume Properties
  Accessible surface: 684.256  Positive charged surface: 463.619  Negative charged surface: 220.637  Volume: 392
  Hydrophobic surface: 565.031  Hydrophilic surface: 119.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.