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ASINEX-ZINC00804871

 MMsINC code: MMs00172144
Type: Neutral
Formula: C14H9N3S
SMILES:   s1cccc1-c1nn(cc1C#N)-c1ccccc1
InChI:   InChI=1/C14H9N3S/c15-9-11-10-17(12-5-2-1-3-6-12)16-14(11)13-7-4-8-18-13/h1-8,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.313 g/mol  logS: -3.90745  SlogP: 3.47248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00976881  Sterimol/B1: 2.58923  Sterimol/B2: 3.00607  Sterimol/B3: 3.45195
  Sterimol/B4: 6.67266  Sterimol/L: 15.0571 
 
 Surface and Volume Properties
  Accessible surface: 470.161  Positive charged surface: 207.432  Negative charged surface: 262.728  Volume: 238.125
  Hydrophobic surface: 368.612  Hydrophilic surface: 101.549
 
 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.