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PUBCHEM-ZINC01130753

 MMsINC code: MMs02776190
Type: Neutral
Formula: C22H23N3O5S2
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C)c1ccc(NC(=O)c2ccc(N(S(=O)(=O)C)C)cc2)
cc1
InChI:   InChI=1/C22H23N3O5S2/c1-16-5-4-6-19(15-16)24-32(29,30)21-13-9-18(10-14-21)23-22(26)17-7-11-20(12-8-17)25(2)31(3,27)28/h4-15,24H,1-3H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.574 g/mol  logS: -5.40419  SlogP: 3.44392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561028  Sterimol/B1: 2.27049  Sterimol/B2: 2.31927  Sterimol/B3: 5.97878
  Sterimol/B4: 8.7256  Sterimol/L: 18.7304 
 
 Surface and Volume Properties
  Accessible surface: 740.235  Positive charged surface: 398.281  Negative charged surface: 341.954  Volume: 414.75
  Hydrophobic surface: 556.357  Hydrophilic surface: 183.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.