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CHEMSTAR-ZINC04502080

 MMsINC code: MMs01112522
Type: Neutral
Formula: C12H14N2S
SMILES:   S\1CCN(C)/C/1=C\C=N/c1ccccc1
InChI:   InChI=1/C12H14N2S/c1-14-9-10-15-12(14)7-8-13-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3/b12-7+,13-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.324 g/mol  logS: -3.20766  SlogP: 2.9089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632461  Sterimol/B1: 1.969  Sterimol/B2: 3.00749  Sterimol/B3: 3.31555
  Sterimol/B4: 6.09131  Sterimol/L: 12.7304 
 
 Surface and Volume Properties
  Accessible surface: 434.745  Positive charged surface: 287.595  Negative charged surface: 147.15  Volume: 218.25
  Hydrophobic surface: 345.082  Hydrophilic surface: 89.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.