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PUBCHEM-ZINC03749974

 MMsINC code: MMs03069817
Type: Neutral
Formula: C22H23NO2S2
SMILES:   s1cc(c2c1cccc2)C(N1CCC(CC1)C(O)=O)c1ccc(SC)cc1
InChI:   InChI=1/C22H23NO2S2/c1-26-17-8-6-15(7-9-17)21(23-12-10-16(11-13-23)22(24)25)19-14-27-20-5-3-2-4-18(19)20/h2-9,14,16,21H,10-13H2,1H3,(H,24,25)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.563 g/mol  logS: -5.85076  SlogP: 5.6047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158005  Sterimol/B1: 2.46888  Sterimol/B2: 3.89216  Sterimol/B3: 4.67426
  Sterimol/B4: 11.7071  Sterimol/L: 15.0552 
 
 Surface and Volume Properties
  Accessible surface: 635.687  Positive charged surface: 350.785  Negative charged surface: 281.067  Volume: 374.125
  Hydrophobic surface: 502.423  Hydrophilic surface: 133.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.