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CHEMBRIDGE-ZINC01168468

 MMsINC code: MMs00678595
Type: Neutral
Formula: C22H22N2O3S2
SMILES:   S1\C(=C/c2ccc(cc2)CC)\C(=O)N(CCCC(=O)Nc2cc(O)ccc2)C1=S
InChI:   InChI=1/C22H22N2O3S2/c1-2-15-8-10-16(11-9-15)13-19-21(27)24(22(28)29-19)12-4-7-20(26)23-17-5-3-6-18(25)14-17/h3,5-6,8-11,13-14,25H,2,4,7,12H2,1H3,(H,23,26)/b19-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.561 g/mol  logS: -6.94526  SlogP: 4.57467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337585  Sterimol/B1: 3.89663  Sterimol/B2: 4.08708  Sterimol/B3: 4.82939
  Sterimol/B4: 5.00047  Sterimol/L: 24.0219 
 
 Surface and Volume Properties
  Accessible surface: 727.312  Positive charged surface: 402.916  Negative charged surface: 324.396  Volume: 392.75
  Hydrophobic surface: 480.169  Hydrophilic surface: 247.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.