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PUBCHEM-ZINC05162525

 MMsINC code: MMs03218009
Type: Neutral
Formula: C20H13NO3S
SMILES:   S(c1cc(O)c2c(c1N)C(=O)c1c(cccc1)C2=O)c1ccccc1
InChI:   InChI=1/C20H13NO3S/c21-18-15(25-11-6-2-1-3-7-11)10-14(22)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23/h1-10,22H,21H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.394 g/mol  logS: -6.08919  SlogP: 3.901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831863  Sterimol/B1: 2.58763  Sterimol/B2: 3.33662  Sterimol/B3: 5.5831
  Sterimol/B4: 6.57048  Sterimol/L: 16.5347 
 
 Surface and Volume Properties
  Accessible surface: 541.915  Positive charged surface: 292.606  Negative charged surface: 249.308  Volume: 309.875
  Hydrophobic surface: 376.993  Hydrophilic surface: 164.922
 
 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.