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PUBCHEM-ZINC01717228

 MMsINC code: MMs02819279
Type: Neutral
Formula: C15H9NS
SMILES:   s1c2c(c3c1cccc3)ccc1c2cncc1
InChI:   InChI=1/C15H9NS/c1-2-4-14-11(3-1)12-6-5-10-7-8-16-9-13(10)15(12)17-14/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.31 g/mol  logS: -5.35173  SlogP: 4.6027  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.91025e-08  Sterimol/B1: 2.18454  Sterimol/B2: 2.18546  Sterimol/B3: 3.41702
  Sterimol/B4: 5.10133  Sterimol/L: 14.0887 
 
 Surface and Volume Properties
  Accessible surface: 424.27  Positive charged surface: 223.07  Negative charged surface: 178.117  Volume: 223.125
  Hydrophobic surface: 407.973  Hydrophilic surface: 16.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.