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ASINEX-ZINC00147869

 MMsINC code: MMs00082531
Type: Neutral
Formula: C12H14N2O2S
SMILES:   S(=O)(=O)(N)c1ccc(-n2c(ccc2C)C)cc1
InChI:   InChI=1/C12H14N2O2S/c1-9-3-4-10(2)14(9)11-5-7-12(8-6-11)17(13,15)16/h3-8H,1-2H3,(H2,13,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.322 g/mol  logS: -2.39936  SlogP: 1.74154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943106  Sterimol/B1: 2.09853  Sterimol/B2: 3.17666  Sterimol/B3: 3.52648
  Sterimol/B4: 7.25167  Sterimol/L: 13.379 
 
 Surface and Volume Properties
  Accessible surface: 454.928  Positive charged surface: 249.08  Negative charged surface: 205.849  Volume: 228.625
  Hydrophobic surface: 316.346  Hydrophilic surface: 138.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00082532
ASINEX-ZINC00147869