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PUBCHEM-ZINC00576862

 MMsINC code: MMs02708531
Type: Neutral
Formula: C18H14N2S
SMILES:   s1c2c(nc1CNc1c3c(ccc1)cccc3)cccc2
InChI:   InChI=1/C18H14N2S/c1-2-8-14-13(6-1)7-5-10-15(14)19-12-18-20-16-9-3-4-11-17(16)21-18/h1-11,19H,12H2

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Potential Energy
Epot(MMFF94)=84.6382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.39 g/mol  logS: -5.34405  SlogP: 5.328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448956  Sterimol/B1: 2.80238  Sterimol/B2: 3.92604  Sterimol/B3: 3.95809
  Sterimol/B4: 7.19568  Sterimol/L: 16.3633 
 
 Surface and Volume Properties
  Accessible surface: 531.926  Positive charged surface: 269.676  Negative charged surface: 251.178  Volume: 283.25
  Hydrophobic surface: 499.847  Hydrophilic surface: 32.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.