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MAYBRIDGE-ZINC01004177

 MMsINC code: MMs02147789
Type: Neutral
Formula: C21H16N2O2S
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)c2ccccc2O)cc1)C
InChI:   InChI=1/C21H16N2O2S/c1-13-6-11-17-19(12-13)26-21(23-17)14-7-9-15(10-8-14)22-20(25)16-4-2-3-5-18(16)24/h2-12,24H,1H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.437 g/mol  logS: -6.83761  SlogP: 5.22962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00957112  Sterimol/B1: 2.82443  Sterimol/B2: 2.90602  Sterimol/B3: 4.1014
  Sterimol/B4: 4.34106  Sterimol/L: 21.3813 
 
 Surface and Volume Properties
  Accessible surface: 621.975  Positive charged surface: 337.169  Negative charged surface: 284.806  Volume: 336.125
  Hydrophobic surface: 522.46  Hydrophilic surface: 99.515
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.