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ASINEX-ZINC02669181

 MMsINC code: MMs00276070
Type: Neutral
Formula: C14H15ClN2OS
SMILES:   ClCCC(=O)Nc1sc(cn1)Cc1ccc(cc1)C
InChI:   InChI=1/C14H15ClN2OS/c1-10-2-4-11(5-3-10)8-12-9-16-14(19-12)17-13(18)6-7-15/h2-5,9H,6-8H2,1H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.806 g/mol  logS: -4.13531  SlogP: 3.60969  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.078197  Sterimol/B1: 2.14925  Sterimol/B2: 3.54147  Sterimol/B3: 3.81071
  Sterimol/B4: 6.4355  Sterimol/L: 17.9636 
 
 Surface and Volume Properties
  Accessible surface: 544.135  Positive charged surface: 309.392  Negative charged surface: 234.743  Volume: 269.375
  Hydrophobic surface: 403.722  Hydrophilic surface: 140.413
 
 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.