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PUBCHEM-ZINC05421471

 MMsINC code: MMs03264328
Type: Neutral
Formula: C21H15NO3S
SMILES:   S(Cc1ccccc1)c1cc(O)c2c(c1N)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C21H15NO3S/c22-19-16(26-11-12-6-2-1-3-7-12)10-15(23)17-18(19)21(25)14-9-5-4-8-13(14)20(17)24/h1-10,23H,11,22H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.421 g/mol  logS: -6.03323  SlogP: 4.3085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287572  Sterimol/B1: 3.61321  Sterimol/B2: 3.64896  Sterimol/B3: 3.77711
  Sterimol/B4: 5.43945  Sterimol/L: 19.2923 
 
 Surface and Volume Properties
  Accessible surface: 585.67  Positive charged surface: 329.678  Negative charged surface: 255.993  Volume: 330.5
  Hydrophobic surface: 418.594  Hydrophilic surface: 167.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.