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PUBCHEM-ZINC05139946

 MMsINC code: MMs03211812
Type: Neutral
Formula: C15H13NS
SMILES:   S(CC)c1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C15H13NS/c1-2-17-15-11-7-3-5-9-13(11)16-14-10-6-4-8-12(14)15/h3-10H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.342 g/mol  logS: -5.16871  SlogP: 4.5  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537013  Sterimol/B1: 1.98516  Sterimol/B2: 2.45375  Sterimol/B3: 3.58332
  Sterimol/B4: 9.30572  Sterimol/L: 12.0713 
 
 Surface and Volume Properties
  Accessible surface: 448.927  Positive charged surface: 252.744  Negative charged surface: 188.122  Volume: 240
  Hydrophobic surface: 376.035  Hydrophilic surface: 72.892
 
 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.