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ASINEX-ZINC00361067

 MMsINC code: MMs00124234
Type: Neutral
Formula: C13H10N2S
SMILES:   s1c2cc(N)ccc2nc1-c1ccccc1
InChI:   InChI=1/C13H10N2S/c14-10-6-7-11-12(8-10)16-13(15-11)9-4-2-1-3-5-9/h1-8H,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.303 g/mol  logS: -4.47653  SlogP: 3.5455  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.36943e-07  Sterimol/B1: 2.17847  Sterimol/B2: 2.19153  Sterimol/B3: 3.87698
  Sterimol/B4: 4.07661  Sterimol/L: 14.938 
 
 Surface and Volume Properties
  Accessible surface: 437.716  Positive charged surface: 237.313  Negative charged surface: 200.404  Volume: 216.75
  Hydrophobic surface: 350.829  Hydrophilic surface: 86.887
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.