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PUBCHEM-ZINC00020468

 MMsINC code: MMs02626791
Type: Neutral
Formula: C13H11N3S
SMILES:   S(c1cccc(N)c1C#N)c1cc(N)ccc1
InChI:   InChI=1/C13H11N3S/c14-8-11-12(16)5-2-6-13(11)17-10-4-1-3-9(15)7-10/h1-7H,15-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.318 g/mol  logS: -4.02283  SlogP: 2.87388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130978  Sterimol/B1: 2.46481  Sterimol/B2: 4.37326  Sterimol/B3: 4.74774
  Sterimol/B4: 5.49447  Sterimol/L: 13.1635 
 
 Surface and Volume Properties
  Accessible surface: 453.492  Positive charged surface: 257.42  Negative charged surface: 196.072  Volume: 231.75
  Hydrophobic surface: 246.072  Hydrophilic surface: 207.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.