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ENAMINE-ZINC03367131

 MMsINC code: MMs01399298
Type: Neutral
Formula: C23H22N2O4S2
SMILES:   S(C)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCc4c3cccc4)ccc2OC)ccc1
InChI:   InChI=1/C23H22N2O4S2/c1-29-22-11-10-19(31(27,28)25-13-12-16-6-3-4-9-21(16)25)15-20(22)23(26)24-17-7-5-8-18(14-17)30-2/h3-11,14-15H,12-13H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.571 g/mol  logS: -6.34794  SlogP: 4.42077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875835  Sterimol/B1: 2.10789  Sterimol/B2: 3.62268  Sterimol/B3: 5.26846
  Sterimol/B4: 10.2012  Sterimol/L: 19.3871 
 
 Surface and Volume Properties
  Accessible surface: 716.857  Positive charged surface: 412.736  Negative charged surface: 304.121  Volume: 409.125
  Hydrophobic surface: 584.337  Hydrophilic surface: 132.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.