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PUBCHEM-ZINC06556922

 MMsINC code: MMs03794815
Type: Neutral
Formula: C19H15N3S
SMILES:   s1cccc1C=1N=C2C(C=C(C=C2)C)=C(NN=1)c1ccccc1
InChI:   InChI=1/C19H15N3S/c1-13-9-10-16-15(12-13)18(14-6-3-2-4-7-14)21-22-19(20-16)17-8-5-11-23-17/h2-12,21H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.416 g/mol  logS: -5.75918  SlogP: 4.3813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403767  Sterimol/B1: 2.75147  Sterimol/B2: 3.02641  Sterimol/B3: 3.58546
  Sterimol/B4: 8.3031  Sterimol/L: 15.777 
 
 Surface and Volume Properties
  Accessible surface: 556.202  Positive charged surface: 294.541  Negative charged surface: 261.661  Volume: 304.5
  Hydrophobic surface: 503.075  Hydrophilic surface: 53.127
 
 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.