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PUBCHEM-ZINC06616987

 MMsINC code: MMs03822295
Type: Neutral
Formula: C22H28N2O2S
SMILES:   S(CC(NC(=O)C)C(=O)NCCc1ccccc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H28N2O2S/c1-16(2)19-9-11-20(12-10-19)27-15-21(24-17(3)25)22(26)23-14-13-18-7-5-4-6-8-18/h4-12,16,21H,13-15H2,1-3H3,(H,23,26)(H,24,25)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.544 g/mol  logS: -6.09251  SlogP: 3.76567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602904  Sterimol/B1: 2.19696  Sterimol/B2: 3.30934  Sterimol/B3: 4.43605
  Sterimol/B4: 10.7493  Sterimol/L: 19.1296 
 
 Surface and Volume Properties
  Accessible surface: 721.304  Positive charged surface: 449.353  Negative charged surface: 271.951  Volume: 389.875
  Hydrophobic surface: 580.725  Hydrophilic surface: 140.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.