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PUBCHEM-ZINC01845199

 MMsINC code: MMs02823633
Type: Neutral
Formula: C19H21NO3S
SMILES:   S(Cc1ccccc1)CC(NC(=O)CCc1ccccc1)C(O)=O
InChI:   InChI=1/C19H21NO3S/c21-18(12-11-15-7-3-1-4-8-15)20-17(19(22)23)14-24-13-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,20,21)(H,22,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.447 g/mol  logS: -4.23002  SlogP: 3.38837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491587  Sterimol/B1: 2.97452  Sterimol/B2: 3.19012  Sterimol/B3: 3.91226
  Sterimol/B4: 9.75037  Sterimol/L: 17.2606 
 
 Surface and Volume Properties
  Accessible surface: 652.099  Positive charged surface: 382.751  Negative charged surface: 269.348  Volume: 337.5
  Hydrophobic surface: 500.013  Hydrophilic surface: 152.086
 
 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


MMs02823634
PUBCHEM-ZINC01845199