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ASINEX-ZINC00122909

 MMsINC code: MMs00078649
Type: Neutral
Formula: C13H10N2S
SMILES:   s1c2c(nc1-c1cc(N)ccc1)cccc2
InChI:   InChI=1/C13H10N2S/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5282 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: 5.75993e-07  Sterimol/B1: 2.18305  Sterimol/B2: 2.18695  Sterimol/B3: 3.61285
  Sterimol/B4: 4.73818  Sterimol/L: 14.0864 
 
 Surface and Volume Properties
  Accessible surface: 436.962  Positive charged surface: 238.727  Negative charged surface: 198.234  Volume: 215.875
  Hydrophobic surface: 351.041  Hydrophilic surface: 85.921
 
 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.