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IBS-ZINC02370902

 MMsINC code: MMs01845828
Type: Neutral
Formula: C10H8N2S
SMILES:   s1c2c(nc1CCC#N)cccc2
InChI:   InChI=1/C10H8N2S/c11-7-3-6-10-12-8-4-1-2-5-9(8)13-10/h1-2,4-5H,3,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.254 g/mol  logS: -2.19613  SlogP: 2.75245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411442  Sterimol/B1: 2.58031  Sterimol/B2: 2.88321  Sterimol/B3: 3.04079
  Sterimol/B4: 4.79743  Sterimol/L: 13.8876 
 
 Surface and Volume Properties
  Accessible surface: 395.17  Positive charged surface: 216.89  Negative charged surface: 178.28  Volume: 178.75
  Hydrophobic surface: 292.761  Hydrophilic surface: 102.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.