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PUBCHEM-ZINC05553314

 MMsINC code: MMs03305286
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(=O)NCc1cccnc1)c1ccc(cc1)C
InChI:   InChI=1/C22H23N3O3S/c1-17-9-11-20(12-10-17)29(27,28)25-21(14-18-6-3-2-4-7-18)22(26)24-16-19-8-5-13-23-15-19/h2-13,15,21,25H,14,16H2,1H3,(H,24,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -4.20848  SlogP: 2.86239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182314  Sterimol/B1: 2.24667  Sterimol/B2: 3.68097  Sterimol/B3: 5.47748
  Sterimol/B4: 11.0766  Sterimol/L: 14.7759 
 
 Surface and Volume Properties
  Accessible surface: 681.001  Positive charged surface: 416.428  Negative charged surface: 264.573  Volume: 384
  Hydrophobic surface: 577.535  Hydrophilic surface: 103.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.