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CHEMBRIDGE-ZINC04691615

 MMsINC code: MMs00777280
Type: Neutral
Formula: C22H28N2O2S2
SMILES:   S(CC(=O)NC(C)c1ccccc1)CCSCC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C22H28N2O2S2/c1-17(19-9-5-3-6-10-19)23-21(25)15-27-13-14-28-16-22(26)24-18(2)20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3,(H,23,25)(H,24,26)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.61 g/mol  logS: -6.10966  SlogP: 4.3986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255214  Sterimol/B1: 2.07413  Sterimol/B2: 2.99855  Sterimol/B3: 5.57616
  Sterimol/B4: 5.72256  Sterimol/L: 25.4862 
 
 Surface and Volume Properties
  Accessible surface: 785.361  Positive charged surface: 474.5  Negative charged surface: 310.861  Volume: 411.75
  Hydrophobic surface: 610.138  Hydrophilic surface: 175.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.