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CHEMBRIDGE-ZINC04749642

 MMsINC code: MMs00783329
Type: Neutral
Formula: C14H13NO3S
SMILES:   s1cc(cc1C)C(=O)NCc1ccc(cc1)C(O)=O
InChI:   InChI=1/C14H13NO3S/c1-9-6-12(8-19-9)13(16)15-7-10-2-4-11(5-3-10)14(17)18/h2-6,8H,7H2,1H3,(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.328 g/mol  logS: -3.23545  SlogP: 2.95112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540503  Sterimol/B1: 3.66651  Sterimol/B2: 3.67887  Sterimol/B3: 3.71653
  Sterimol/B4: 4.6424  Sterimol/L: 16.9992 
 
 Surface and Volume Properties
  Accessible surface: 509.785  Positive charged surface: 262.396  Negative charged surface: 247.389  Volume: 251.25
  Hydrophobic surface: 363.037  Hydrophilic surface: 146.748
 
 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


MMs00783330
CHEMBRIDGE-ZINC04749642