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IBS-ZINC02379541

 MMsINC code: MMs01847798
Type: Neutral
Formula: C15H12ClFN4OS2
SMILES:   Clc1cc(NC(=O)CSc2nnc(n2C)-c2sccc2)ccc1F
InChI:   InChI=1/C15H12ClFN4OS2/c1-21-14(12-3-2-6-23-12)19-20-15(21)24-8-13(22)18-9-4-5-11(17)10(16)7-9/h2-7H,8H2,1H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.871 g/mol  logS: -6.83444  SlogP: 4.4261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00886797  Sterimol/B1: 2.06809  Sterimol/B2: 2.71217  Sterimol/B3: 3.15559
  Sterimol/B4: 6.03261  Sterimol/L: 20.4417 
 
 Surface and Volume Properties
  Accessible surface: 599.752  Positive charged surface: 282.579  Negative charged surface: 317.173  Volume: 314.875
  Hydrophobic surface: 486.583  Hydrophilic surface: 113.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.