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NCID-ZINC00390845

 MMsINC code: MMs02214701
Type: Neutral
Formula: C14H11NS
SMILES:   s1c2c(nc1Cc1ccccc1)cccc2
InChI:   InChI=1/C14H11NS/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.315 g/mol  logS: -3.70474  SlogP: 3.88707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113849  Sterimol/B1: 2.25826  Sterimol/B2: 3.59405  Sterimol/B3: 4.30215
  Sterimol/B4: 5.24798  Sterimol/L: 13.262 
 
 Surface and Volume Properties
  Accessible surface: 443.308  Positive charged surface: 237.337  Negative charged surface: 205.971  Volume: 220.75
  Hydrophobic surface: 426.798  Hydrophilic surface: 16.51
 
 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.