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CHEMDIV-ZINC00507486

 MMsINC code: MMs00854276
Type: Neutral
Formula: C14H16O3S
SMILES:   S(Cc1cc2cc(oc2cc1)C(O)=O)CC(C)C
InChI:   InChI=1/C14H16O3S/c1-9(2)7-18-8-10-3-4-12-11(5-10)6-13(17-12)14(15)16/h3-6,9H,7-8H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.345 g/mol  logS: -4.64872  SlogP: 4.2866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398238  Sterimol/B1: 2.21229  Sterimol/B2: 2.31639  Sterimol/B3: 4.10288
  Sterimol/B4: 6.10813  Sterimol/L: 17.5585 
 
 Surface and Volume Properties
  Accessible surface: 514.155  Positive charged surface: 318.652  Negative charged surface: 190.426  Volume: 254
  Hydrophobic surface: 330.371  Hydrophilic surface: 183.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00854277
CHEMDIV-ZINC00507486