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IBS-ZINC00709110

 MMsINC code: MMs01757350
Type: Neutral
Formula: C20H17NO3S
SMILES:   s1cc(-c2ccc(cc2)C)c(C(O)=O)c1NC(=O)c1ccccc1C
InChI:   InChI=1/C20H17NO3S/c1-12-7-9-14(10-8-12)16-11-25-19(17(16)20(23)24)21-18(22)15-6-4-3-5-13(15)2/h3-11H,1-2H3,(H,21,22)(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.426 g/mol  logS: -6.6635  SlogP: 4.98244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022781  Sterimol/B1: 3.06123  Sterimol/B2: 3.09547  Sterimol/B3: 4.20573
  Sterimol/B4: 5.1151  Sterimol/L: 18.3988 
 
 Surface and Volume Properties
  Accessible surface: 602.484  Positive charged surface: 312.937  Negative charged surface: 289.547  Volume: 329.625
  Hydrophobic surface: 506.049  Hydrophilic surface: 96.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01757351
IBS-ZINC00709110