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PUBCHEM-ZINC05889530

MMsINC code: MMs03431008

Type: Neutral
Formula: C18H19NO3S
SMILES:   SCC(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1
InChI:   InChI=1/C18H19NO3S/c20-17(13-23)16(11-14-7-3-1-4-8-14)19-18(21)22-12-15-9-5-2-6-10-15/h1-10,16,23H,11-13H2,(H,19,21)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.5489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.42 g/mol  logS: -4.75701  SlogP: 3.28937  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0700825  Sterimol/B1: 2.51586  Sterimol/B2: 3.24818  Sterimol/B3: 3.68827
  Sterimol/B4: 11.0257  Sterimol/L: 14.8254 
 
 Surface and Volume Properties
  Accessible surface: 616.511  Positive charged surface: 336.406  Negative charged surface: 280.105  Volume: 316.625
  Hydrophobic surface: 490.574  Hydrophilic surface: 125.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.