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ASINEX-ZINC00363338

 MMsINC code: MMs00124565
Type: Neutral
Formula: C15H16N2OS
SMILES:   s1cccc1C(=O)Nc1ccccc1N1CCCC1
InChI:   InChI=1/C15H16N2OS/c18-15(14-8-5-11-19-14)16-12-6-1-2-7-13(12)17-9-3-4-10-17/h1-2,5-8,11H,3-4,9-10H2,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.372 g/mol  logS: -3.64133  SlogP: 3.6006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746489  Sterimol/B1: 2.55727  Sterimol/B2: 3.41243  Sterimol/B3: 3.53651
  Sterimol/B4: 8.21887  Sterimol/L: 13.5332 
 
 Surface and Volume Properties
  Accessible surface: 507.514  Positive charged surface: 298.461  Negative charged surface: 209.054  Volume: 261.625
  Hydrophobic surface: 458.42  Hydrophilic surface: 49.094
 
 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.