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APOLLO-ZINC01641116

 MMsINC code: MMs00049657
Type: Neutral
Formula: C12H9NS
SMILES:   S(CC#N)c1cc2c(cc1)cccc2
InChI:   InChI=1/C12H9NS/c13-7-8-14-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.277 g/mol  logS: -4.66153  SlogP: 3.45548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00711132  Sterimol/B1: 2.37349  Sterimol/B2: 2.37562  Sterimol/B3: 3.49137
  Sterimol/B4: 4.58215  Sterimol/L: 14.457 
 
 Surface and Volume Properties
  Accessible surface: 407.769  Positive charged surface: 191.634  Negative charged surface: 205.064  Volume: 197.5
  Hydrophobic surface: 285.076  Hydrophilic surface: 122.693
 
 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.