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NCID-ZINC01666926

 MMsINC code: MMs02303062
Type: Neutral
Formula: C12H9NS
SMILES:   S(CC#N)c1c2c(ccc1)cccc2
InChI:   InChI=1/C12H9NS/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1684 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: 0.00901288  Sterimol/B1: 2.37357  Sterimol/B2: 2.37653  Sterimol/B3: 3.52121
  Sterimol/B4: 5.86281  Sterimol/L: 13.3614 
 
 Surface and Volume Properties
  Accessible surface: 402.292  Positive charged surface: 193.834  Negative charged surface: 197.388  Volume: 196.5
  Hydrophobic surface: 287.179  Hydrophilic surface: 115.113
 
 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.