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PUBCHEM-ZINC05816538

 MMsINC code: MMs03395626
Type: Neutral
Formula: C17H15NOS
SMILES:   s1c2c(cccc2)c(O)c1/C(=N\Cc1ccccc1)/C
InChI:   InChI=1/C17H15NOS/c1-12(18-11-13-7-3-2-4-8-13)17-16(19)14-9-5-6-10-15(14)20-17/h2-10,19H,11H2,1H3/b18-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.379 g/mol  logS: -4.85122  SlogP: 4.8825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815692  Sterimol/B1: 2.04412  Sterimol/B2: 3.55966  Sterimol/B3: 4.40932
  Sterimol/B4: 7.08585  Sterimol/L: 15.2651 
 
 Surface and Volume Properties
  Accessible surface: 514.463  Positive charged surface: 278.33  Negative charged surface: 230.713  Volume: 275
  Hydrophobic surface: 465.682  Hydrophilic surface: 48.781
 
 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


MMs03395627
PUBCHEM-ZINC05816538