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CHEMDIV-ZINC06797867

 MMsINC code: MMs01026377
Type: Neutral
Formula: C14H15NO2S
SMILES:   s1c(CNc2ccc(cc2)C)c(cc1C(O)=O)C
InChI:   InChI=1/C14H15NO2S/c1-9-3-5-11(6-4-9)15-8-13-10(2)7-12(18-13)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)=45.1452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.345 g/mol  logS: -3.51262  SlogP: 3.94164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648553  Sterimol/B1: 3.33918  Sterimol/B2: 3.69481  Sterimol/B3: 3.91406
  Sterimol/B4: 4.79762  Sterimol/L: 16.2642 
 
 Surface and Volume Properties
  Accessible surface: 502.935  Positive charged surface: 270.914  Negative charged surface: 232.021  Volume: 250
  Hydrophobic surface: 384.735  Hydrophilic surface: 118.2
 
 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


MMs01026378
CHEMDIV-ZINC06797867