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PUBCHEM-ZINC06534032

 MMsINC code: MMs03786015
Type: Neutral
Formula: C16H15NO2S
SMILES:   s1cc(cc1)C(CC(O)=O)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C16H15NO2S/c1-17-9-14(12-4-2-3-5-15(12)17)13(8-16(18)19)11-6-7-20-10-11/h2-7,9-10,13H,8H2,1H3,(H,18,19)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.367 g/mol  logS: -2.77779  SlogP: 4.2056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.403828  Sterimol/B1: 2.24293  Sterimol/B2: 4.36402  Sterimol/B3: 5.5666
  Sterimol/B4: 7.01873  Sterimol/L: 12.2672 
 
 Surface and Volume Properties
  Accessible surface: 499.329  Positive charged surface: 277.624  Negative charged surface: 218.909  Volume: 271.25
  Hydrophobic surface: 411.873  Hydrophilic surface: 87.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03786016
PUBCHEM-ZINC06534032