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CHEMDIV-ZINC06797836

 MMsINC code: MMs01026329
Type: Neutral
Formula: C14H15NO3S
SMILES:   s1c(ccc1C(O)=O)CNc1cc(ccc1OC)C
InChI:   InChI=1/C14H15NO3S/c1-9-3-5-12(18-2)11(7-9)15-8-10-4-6-13(19-10)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)=60.6994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.344 g/mol  logS: -3.40253  SlogP: 3.64182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586943  Sterimol/B1: 2.22781  Sterimol/B2: 3.38482  Sterimol/B3: 4.04446
  Sterimol/B4: 8.57624  Sterimol/L: 15.3485 
 
 Surface and Volume Properties
  Accessible surface: 520.811  Positive charged surface: 316.851  Negative charged surface: 203.959  Volume: 258.75
  Hydrophobic surface: 399.037  Hydrophilic surface: 121.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01026330
CHEMDIV-ZINC06797836