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NIH-ZINC00461857

 MMsINC code: MMs02521713
Type: Neutral
Formula: C13H11NO3S
SMILES:   s1cccc1C(=O)Nc1ccc(cc1)CC(O)=O
InChI:   InChI=1/C13H11NO3S/c15-12(16)8-9-3-5-10(6-4-9)14-13(17)11-2-1-7-18-11/h1-7H,8H2,(H,14,17)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.301 g/mol  logS: -3.19241  SlogP: 2.62747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283038  Sterimol/B1: 2.92916  Sterimol/B2: 3.11651  Sterimol/B3: 3.35309
  Sterimol/B4: 4.33972  Sterimol/L: 16.4043 
 
 Surface and Volume Properties
  Accessible surface: 475.482  Positive charged surface: 244.867  Negative charged surface: 230.616  Volume: 232.75
  Hydrophobic surface: 339.052  Hydrophilic surface: 136.43
 
 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


MMs02521714
NIH-ZINC00461857