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PUBCHEM-ZINC06221121

 MMsINC code: MMs03617909
Type: Neutral
Formula: C16H11ClFN3S
SMILES:   Clc1ccc(cc1)C=1NN=C(SC=1)\N=C\c1ccc(F)cc1
InChI:   InChI=1/C16H11ClFN3S/c17-13-5-3-12(4-6-13)15-10-22-16(21-20-15)19-9-11-1-7-14(18)8-2-11/h1-10,20H/b19-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.802 g/mol  logS: -5.40139  SlogP: 4.504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00627898  Sterimol/B1: 2.62723  Sterimol/B2: 2.73709  Sterimol/B3: 2.87907
  Sterimol/B4: 5.86489  Sterimol/L: 19.6951 
 
 Surface and Volume Properties
  Accessible surface: 552.86  Positive charged surface: 233.877  Negative charged surface: 318.982  Volume: 285.625
  Hydrophobic surface: 447.335  Hydrophilic surface: 105.525
 
 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.