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PUBCHEM-ZINC05592399

 MMsINC code: MMs03316500
Type: Neutral
Formula: C17H15NO3S
SMILES:   s1c(nc(C)c1C(O)=O)-c1c2c(ccc1OCC)cccc2
InChI:   InChI=1/C17H15NO3S/c1-3-21-13-9-8-11-6-4-5-7-12(11)14(13)16-18-10(2)15(22-16)17(19)20/h4-9H,3H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.377 g/mol  logS: -5.63135  SlogP: 4.36862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066613  Sterimol/B1: 2.48803  Sterimol/B2: 3.41377  Sterimol/B3: 3.76696
  Sterimol/B4: 10.6054  Sterimol/L: 13.7909 
 
 Surface and Volume Properties
  Accessible surface: 547.402  Positive charged surface: 313.879  Negative charged surface: 221.595  Volume: 290
  Hydrophobic surface: 425.556  Hydrophilic surface: 121.846
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03316501
PUBCHEM-ZINC05592399