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CHEMBLOCK-ZINC04148021

 MMsINC code: MMs00543804
Type: Neutral
Formula: C20H23NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)CC(O)=O)c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C20H23NO4S/c22-20(23)14-15-6-10-18(11-7-15)21-26(24,25)19-12-8-17(9-13-19)16-4-2-1-3-5-16/h6-13,16,21H,1-5,14H2,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.473 g/mol  logS: -6.02557  SlogP: 4.16217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785865  Sterimol/B1: 2.78505  Sterimol/B2: 4.32321  Sterimol/B3: 4.90755
  Sterimol/B4: 7.07058  Sterimol/L: 17.5603 
 
 Surface and Volume Properties
  Accessible surface: 622.838  Positive charged surface: 399.479  Negative charged surface: 223.359  Volume: 346.75
  Hydrophobic surface: 446.041  Hydrophilic surface: 176.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00543805
CHEMBLOCK-ZINC04148021