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CHEMDIV-ZINC06797798

 MMsINC code: MMs01026277
Type: Neutral
Formula: C14H15NO2S
SMILES:   s1c(ccc1C(O)=O)CNc1c(cccc1C)C
InChI:   InChI=1/C14H15NO2S/c1-9-4-3-5-10(2)13(9)15-8-11-6-7-12(18-11)14(16)17/h3-7,15H,8H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.345 g/mol  logS: -3.19917  SlogP: 3.94164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027905  Sterimol/B1: 2.30559  Sterimol/B2: 2.53231  Sterimol/B3: 3.23931
  Sterimol/B4: 7.15216  Sterimol/L: 15.2499 
 
 Surface and Volume Properties
  Accessible surface: 481.041  Positive charged surface: 257.008  Negative charged surface: 224.033  Volume: 249.125
  Hydrophobic surface: 363.613  Hydrophilic surface: 117.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs01026278
CHEMDIV-ZINC06797798