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PUBCHEM-ZINC03746338

 MMsINC code: MMs03068390
Type: Neutral
Formula: C18H17NO3S
SMILES:   S(C)c1ccc(cc1)-c1[nH]c2c(cc(OC)cc2)c1CC(O)=O
InChI:   InChI=1/C18H17NO3S/c1-22-12-5-8-16-14(9-12)15(10-17(20)21)18(19-16)11-3-6-13(23-2)7-4-11/h3-9,19H,10H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.404 g/mol  logS: -5.17261  SlogP: 4.19247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05596  Sterimol/B1: 2.91589  Sterimol/B2: 4.29076  Sterimol/B3: 4.62463
  Sterimol/B4: 5.37873  Sterimol/L: 18.3424 
 
 Surface and Volume Properties
  Accessible surface: 570.702  Positive charged surface: 336.128  Negative charged surface: 230.388  Volume: 308.375
  Hydrophobic surface: 410.024  Hydrophilic surface: 160.678
 
 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


MMs03068391
PUBCHEM-ZINC03746338