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PUBCHEM-ZINC04796275

 MMsINC code: MMs03172552
Type: Neutral
Formula: C22H20N2O2S2
SMILES:   S1CC(N(C(=O)c2sccc2)C1c1ccccc1)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C22H20N2O2S2/c1-15-9-11-17(12-10-15)23-20(25)18-14-28-22(16-6-3-2-4-7-16)24(18)21(26)19-8-5-13-27-19/h2-13,18,22H,14H2,1H3,(H,23,25)/t18-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.546 g/mol  logS: -6.49139  SlogP: 5.04712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270085  Sterimol/B1: 3.28934  Sterimol/B2: 5.69112  Sterimol/B3: 6.09906
  Sterimol/B4: 7.68953  Sterimol/L: 14.0797 
 
 Surface and Volume Properties
  Accessible surface: 634.367  Positive charged surface: 347.726  Negative charged surface: 286.641  Volume: 374.125
  Hydrophobic surface: 561.461  Hydrophilic surface: 72.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.