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PUBCHEM-ZINC05592510

 MMsINC code: MMs03316632
Type: Neutral
Formula: C20H19NO3S
SMILES:   s1c(nc(C)c1C(O)=O)-c1ccc(cc1)COc1cc(C)c(cc1)C
InChI:   InChI=1/C20H19NO3S/c1-12-4-9-17(10-13(12)2)24-11-15-5-7-16(8-6-15)19-21-14(3)18(25-19)20(22)23/h4-10H,11H2,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.442 g/mol  logS: -6.142  SlogP: 5.27896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483186  Sterimol/B1: 3.18207  Sterimol/B2: 3.68628  Sterimol/B3: 4.22386
  Sterimol/B4: 4.44845  Sterimol/L: 20.3606 
 
 Surface and Volume Properties
  Accessible surface: 633.036  Positive charged surface: 358.201  Negative charged surface: 274.835  Volume: 334.75
  Hydrophobic surface: 519.29  Hydrophilic surface: 113.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03316633
PUBCHEM-ZINC05592510