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CHEMDIV-ZINC00247209

 MMsINC code: MMs00845896
Type: Neutral
Formula: C18H15NO2S
SMILES:   s1c(-c2ccccc2)c(Cc2ccccc2)c(C(O)=O)c1N
InChI:   InChI=1/C18H15NO2S/c19-17-15(18(20)21)14(11-12-7-3-1-4-8-12)16(22-17)13-9-5-2-6-10-13/h1-10H,11,19H2,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.389 g/mol  logS: -5.23828  SlogP: 4.28627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194836  Sterimol/B1: 2.40242  Sterimol/B2: 2.77932  Sterimol/B3: 4.67552
  Sterimol/B4: 9.15699  Sterimol/L: 12.9886 
 
 Surface and Volume Properties
  Accessible surface: 511.266  Positive charged surface: 273.717  Negative charged surface: 237.548  Volume: 290.625
  Hydrophobic surface: 381.139  Hydrophilic surface: 130.127
 
 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


MMs00845897
CHEMDIV-ZINC00247209