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PUBCHEM-ZINC00667667

 MMsINC code: MMs02723744
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C)c1ccc(cc1)CCC(=O)NCc1cccnc1
InChI:   InChI=1/C22H23N3O3S/c1-17-4-9-20(10-5-17)25-29(27,28)21-11-6-18(7-12-21)8-13-22(26)24-16-19-3-2-14-23-15-19/h2-7,9-12,14-15,25H,8,13,16H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -4.11992  SlogP: 3.70619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480593  Sterimol/B1: 2.01835  Sterimol/B2: 3.59139  Sterimol/B3: 4.12481
  Sterimol/B4: 9.00466  Sterimol/L: 21.0564 
 
 Surface and Volume Properties
  Accessible surface: 708.823  Positive charged surface: 444.219  Negative charged surface: 264.604  Volume: 386
  Hydrophobic surface: 558.701  Hydrophilic surface: 150.122
 
 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.