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IFLAB-ZINC02458612

 MMsINC code: MMs01991432
Type: Neutral
Formula: C11H9NO3S
SMILES:   s1c(ccc1C(O)=O)C=1C=C(C)C(=O)NC=1
InChI:   InChI=1/C11H9NO3S/c1-6-4-7(5-12-10(6)13)8-2-3-9(16-8)11(14)15/h2-5H,1H3,(H,12,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.263 g/mol  logS: -2.41377  SlogP: 1.8633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059543  Sterimol/B1: 2.41965  Sterimol/B2: 2.73273  Sterimol/B3: 3.43526
  Sterimol/B4: 5.65458  Sterimol/L: 13.6274 
 
 Surface and Volume Properties
  Accessible surface: 428.973  Positive charged surface: 213.645  Negative charged surface: 215.328  Volume: 203
  Hydrophobic surface: 257.414  Hydrophilic surface: 171.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01991433
IFLAB-ZINC02458612