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PUBCHEM-ZINC06885621

 MMsINC code: MMs03890007
Type: Neutral
Formula: C15H11ClFN3S
SMILES:   Clc1cccc(F)c1CSc1[nH]nc(n1)-c1ccccc1
InChI:   InChI=1/C15H11ClFN3S/c16-12-7-4-8-13(17)11(12)9-21-15-18-14(19-20-15)10-5-2-1-3-6-10/h1-8H,9H2,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.791 g/mol  logS: -7.08935  SlogP: 4.8229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051559  Sterimol/B1: 3.06007  Sterimol/B2: 3.87776  Sterimol/B3: 4.73293
  Sterimol/B4: 6.68346  Sterimol/L: 16.9437 
 
 Surface and Volume Properties
  Accessible surface: 540.506  Positive charged surface: 250.778  Negative charged surface: 289.728  Volume: 274.375
  Hydrophobic surface: 427.153  Hydrophilic surface: 113.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.