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PUBCHEM-ZINC00983104

MMsINC code: MMs02748992

Type: Neutral
Formula: C22H23N3O3S
SMILES:   S(=O)(=O)(N(Cc1ccccc1C)c1ccc(cc1)C(=O)NCc1cccnc1)C
InChI:   InChI=1/C22H23N3O3S/c1-17-6-3-4-8-20(17)16-25(29(2,27)28)21-11-9-19(10-12-21)22(26)24-15-18-7-5-13-23-14-18/h3-14H,15-16H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.4362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -4.19615  SlogP: 3.81902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708221  Sterimol/B1: 2.76518  Sterimol/B2: 2.91902  Sterimol/B3: 4.80067
  Sterimol/B4: 6.90558  Sterimol/L: 18.5718 
 
 Surface and Volume Properties
  Accessible surface: 652.124  Positive charged surface: 392.422  Negative charged surface: 259.702  Volume: 385
  Hydrophobic surface: 525.013  Hydrophilic surface: 127.111
 
 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.