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PUBCHEM-ZINC06019755

 MMsINC code: MMs03494985
Type: Neutral
Formula: C19H19NO3S
SMILES:   S(CC(NC(=O)CC1c2c(-c3c1cccc3)cccc2)C(O)=O)C
InChI:   InChI=1/C19H19NO3S/c1-24-11-17(19(22)23)20-18(21)10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,16-17H,10-11H2,1H3,(H,20,21)(H,22,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.431 g/mol  logS: -4.88546  SlogP: 3.1214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128831  Sterimol/B1: 2.15401  Sterimol/B2: 4.47386  Sterimol/B3: 6.21827
  Sterimol/B4: 6.47468  Sterimol/L: 15.5147 
 
 Surface and Volume Properties
  Accessible surface: 589.337  Positive charged surface: 331.868  Negative charged surface: 249.342  Volume: 320.125
  Hydrophobic surface: 447.541  Hydrophilic surface: 141.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03494986
PUBCHEM-ZINC06019755