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ASINEX-ZINC02597270

 MMsINC code: MMs00275612
Type: Neutral
Formula: C12H10ClFN2OS
SMILES:   ClCC(=O)Nc1sc(cn1)Cc1ccc(F)cc1
InChI:   InChI=1/C12H10ClFN2OS/c13-6-11(17)16-12-15-7-10(18-12)5-8-1-3-9(14)4-2-8/h1-4,7H,5-6H2,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.742 g/mol  logS: -4.07445  SlogP: 3.05027  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102798  Sterimol/B1: 3.04767  Sterimol/B2: 3.18678  Sterimol/B3: 4.69853
  Sterimol/B4: 4.79994  Sterimol/L: 15.3538 
 
 Surface and Volume Properties
  Accessible surface: 481.35  Positive charged surface: 245.566  Negative charged surface: 235.784  Volume: 239.875
  Hydrophobic surface: 341.692  Hydrophilic surface: 139.658
 
 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.