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IBS-ZINC00530967

 MMsINC code: MMs01747748
Type: Neutral
Formula: C15H12ClFN4S
SMILES:   Clc1ccccc1-c1nnc(SCc2ccc(F)cc2)n1N
InChI:   InChI=1/C15H12ClFN4S/c16-13-4-2-1-3-12(13)14-19-20-15(21(14)18)22-9-10-5-7-11(17)8-6-10/h1-8H,9,18H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.806 g/mol  logS: -7.06928  SlogP: 4.0101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371022  Sterimol/B1: 2.70418  Sterimol/B2: 3.57455  Sterimol/B3: 3.67763
  Sterimol/B4: 6.21388  Sterimol/L: 18.4689 
 
 Surface and Volume Properties
  Accessible surface: 552.713  Positive charged surface: 264.21  Negative charged surface: 288.503  Volume: 286
  Hydrophobic surface: 436.85  Hydrophilic surface: 115.863
 
 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.