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ASINEX-ZINC00051905

 MMsINC code: MMs00065364
Type: Neutral
Formula: C13H14N2S
SMILES:   s1c2CCCc2nc1Nc1cc(ccc1)C
InChI:   InChI=1/C13H14N2S/c1-9-4-2-5-10(8-9)14-13-15-11-6-3-7-12(11)16-13/h2,4-5,8H,3,6-7H2,1H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.335 g/mol  logS: -3.677  SlogP: 3.68376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352066  Sterimol/B1: 2.72576  Sterimol/B2: 2.77882  Sterimol/B3: 3.44773
  Sterimol/B4: 4.99873  Sterimol/L: 14.9082 
 
 Surface and Volume Properties
  Accessible surface: 453.198  Positive charged surface: 302.716  Negative charged surface: 150.482  Volume: 224.75
  Hydrophobic surface: 403.146  Hydrophilic surface: 50.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.