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PUBCHEM-ZINC05592512

 MMsINC code: MMs03316636
Type: Neutral
Formula: C19H17NO4S
SMILES:   s1c(nc(C)c1C(O)=O)-c1ccc(cc1)COc1ccc(OC)cc1
InChI:   InChI=1/C19H17NO4S/c1-12-17(19(21)22)25-18(20-12)14-5-3-13(4-6-14)11-24-16-9-7-15(23-2)8-10-16/h3-10H,11H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.414 g/mol  logS: -5.24454  SlogP: 4.67072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304959  Sterimol/B1: 2.34218  Sterimol/B2: 3.14764  Sterimol/B3: 4.17344
  Sterimol/B4: 6.06943  Sterimol/L: 21.5226 
 
 Surface and Volume Properties
  Accessible surface: 626.477  Positive charged surface: 375.378  Negative charged surface: 251.099  Volume: 327
  Hydrophobic surface: 501.214  Hydrophilic surface: 125.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03316637
PUBCHEM-ZINC05592512