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PUBCHEM-ZINC06636147

 MMsINC code: MMs03832404
Type: Neutral
Formula: C22H19NO2S2
SMILES:   S1\C(=C\C2=Cc3c(OC2c2ccccc2)cccc3)\C(=O)N(CCC)C1=S
InChI:   InChI=1/C22H19NO2S2/c1-2-12-23-21(24)19(27-22(23)26)14-17-13-16-10-6-7-11-18(16)25-20(17)15-8-4-3-5-9-15/h3-11,13-14,20H,2,12H2,1H3/b19-14-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -7.24946  SlogP: 5.4534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820158  Sterimol/B1: 3.36243  Sterimol/B2: 4.57152  Sterimol/B3: 5.39552
  Sterimol/B4: 8.08435  Sterimol/L: 17.0627 
 
 Surface and Volume Properties
  Accessible surface: 649.743  Positive charged surface: 347.798  Negative charged surface: 301.945  Volume: 367.125
  Hydrophobic surface: 501.759  Hydrophilic surface: 147.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.