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MDPI-ZINC01986888

 MMsINC code: MMs02176186
Type: Neutral
Formula: C11H9N3S
SMILES:   S(C(Nc1ccccc1)=C(C#N)C#N)C
InChI:   InChI=1/C11H9N3S/c1-15-11(9(7-12)8-13)14-10-5-3-2-4-6-10/h2-6,14H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.28 g/mol  logS: -3.56488  SlogP: 2.72027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262407  Sterimol/B1: 2.37082  Sterimol/B2: 3.69539  Sterimol/B3: 3.9385
  Sterimol/B4: 7.72266  Sterimol/L: 11.8979 
 
 Surface and Volume Properties
  Accessible surface: 421.274  Positive charged surface: 201.167  Negative charged surface: 220.107  Volume: 211.125
  Hydrophobic surface: 237.225  Hydrophilic surface: 184.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.