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IBS-ZINC00310689

 MMsINC code: MMs01734729
Type: Neutral
Formula: C19H14N2O3S
SMILES:   S=C(Nc1ccccc1C(O)=O)NC(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C19H14N2O3S/c22-17(14-10-5-7-12-6-1-2-8-13(12)14)21-19(25)20-16-11-4-3-9-15(16)18(23)24/h1-11H,(H,23,24)(H2,20,21,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.398 g/mol  logS: -6.66564  SlogP: 3.6648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268144  Sterimol/B1: 2.47749  Sterimol/B2: 3.22045  Sterimol/B3: 3.65707
  Sterimol/B4: 6.48108  Sterimol/L: 16.9664 
 
 Surface and Volume Properties
  Accessible surface: 568.863  Positive charged surface: 294.337  Negative charged surface: 264.002  Volume: 312.375
  Hydrophobic surface: 395.725  Hydrophilic surface: 173.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01734730
IBS-ZINC00310689