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IBS-ZINC00731726

 MMsINC code: MMs01757810
Type: Neutral
Formula: C15H11ClF2N4S
SMILES:   Clc1ccc(cc1)-c1nnc(SCc2c(F)cccc2F)n1N
InChI:   InChI=1/C15H11ClF2N4S/c16-10-6-4-9(5-7-10)14-20-21-15(22(14)19)23-8-11-12(17)2-1-3-13(11)18/h1-7H,8,19H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.796 g/mol  logS: -7.36426  SlogP: 4.1492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382518  Sterimol/B1: 3.39117  Sterimol/B2: 3.47698  Sterimol/B3: 3.99123
  Sterimol/B4: 4.25285  Sterimol/L: 19.4043 
 
 Surface and Volume Properties
  Accessible surface: 562.2  Positive charged surface: 237.637  Negative charged surface: 324.563  Volume: 289
  Hydrophobic surface: 437.482  Hydrophilic surface: 124.718
 
 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.