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ENAMINE-ZINC00530606

 MMsINC code: MMs01232668
Type: Neutral
Formula: C15H12ClFN4S
SMILES:   Clc1cc(ccc1)-c1nnc(SCc2ccccc2F)n1N
InChI:   InChI=1/C15H12ClFN4S/c16-12-6-3-5-10(8-12)14-19-20-15(21(14)18)22-9-11-4-1-2-7-13(11)17/h1-8H,9,18H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8818 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: 0.0371296  Sterimol/B1: 2.54594  Sterimol/B2: 4.11961  Sterimol/B3: 4.51577
  Sterimol/B4: 4.68664  Sterimol/L: 18.1916 
 
 Surface and Volume Properties
  Accessible surface: 559.041  Positive charged surface: 246.599  Negative charged surface: 312.442  Volume: 287
  Hydrophobic surface: 431.836  Hydrophilic surface: 127.205
 
 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.