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ENAMINE-ZINC02642832

 MMsINC code: MMs01269975
Type: Neutral
Formula: C22H26N2O5S2
SMILES:   S(=O)(=O)(NC(CCSC)C(OCC(=O)N1CCc2c(C1)cccc2)=O)c1ccccc1
InChI:   InChI=1/C22H26N2O5S2/c1-30-14-12-20(23-31(27,28)19-9-3-2-4-10-19)22(26)29-16-21(25)24-13-11-17-7-5-6-8-18(17)15-24/h2-10,20,23H,11-16H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.591 g/mol  logS: -4.84303  SlogP: 2.48107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818595  Sterimol/B1: 2.49883  Sterimol/B2: 4.34094  Sterimol/B3: 4.79761
  Sterimol/B4: 8.12446  Sterimol/L: 19.5072 
 
 Surface and Volume Properties
  Accessible surface: 745.447  Positive charged surface: 427.751  Negative charged surface: 317.696  Volume: 419.375
  Hydrophobic surface: 569.837  Hydrophilic surface: 175.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.