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PUBCHEM-ZINC00983633

 MMsINC code: MMs02749255
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1ccc(cc1)CCC(=O)NCc1cccnc1
InChI:   InChI=1/C22H23N3O3S/c26-22(24-16-20-7-4-14-23-15-20)13-10-18-8-11-21(12-9-18)29(27,28)25-17-19-5-2-1-3-6-19/h1-9,11-12,14-15,25H,10,13,16-17H2,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -3.59004  SlogP: 3.34187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340333  Sterimol/B1: 3.29051  Sterimol/B2: 3.29765  Sterimol/B3: 4.64557
  Sterimol/B4: 5.96445  Sterimol/L: 23.6874 
 
 Surface and Volume Properties
  Accessible surface: 731.01  Positive charged surface: 438.148  Negative charged surface: 292.862  Volume: 388.625
  Hydrophobic surface: 578.77  Hydrophilic surface: 152.24
 
 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.