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PUBCHEM-ZINC05996936

 MMsINC code: MMs03480960
Type: Neutral
Formula: C15H11ClFN3S
SMILES:   Clc1ccc(cc1)-c1nc(SCc2ccc(F)cc2)[nH]n1
InChI:   InChI=1/C15H11ClFN3S/c16-12-5-3-11(4-6-12)14-18-15(20-19-14)21-9-10-1-7-13(17)8-2-10/h1-8H,9H2,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3291 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: 0.04386  Sterimol/B1: 2.42235  Sterimol/B2: 4.31914  Sterimol/B3: 4.81728
  Sterimol/B4: 5.45439  Sterimol/L: 17.9289 
 
 Surface and Volume Properties
  Accessible surface: 545.933  Positive charged surface: 253.698  Negative charged surface: 292.234  Volume: 277.625
  Hydrophobic surface: 426.915  Hydrophilic surface: 119.018
 
 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.