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ENAMINE-ZINC06786723

 MMsINC code: MMs01696761
Type: Neutral
Formula: C16H13Cl2FN2O3S
SMILES:   Clc1ccc(Cl)cc1SCC(=O)NNC(=O)COc1ccccc1F
InChI:   InChI=1/C16H13Cl2FN2O3S/c17-10-5-6-11(18)14(7-10)25-9-16(23)21-20-15(22)8-24-13-4-2-1-3-12(13)19/h1-7H,8-9H2,(H,20,22)(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.261 g/mol  logS: -6.47162  SlogP: 3.451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00252349  Sterimol/B1: 2.37417  Sterimol/B2: 2.37637  Sterimol/B3: 3.85216
  Sterimol/B4: 6.47887  Sterimol/L: 21.2825 
 
 Surface and Volume Properties
  Accessible surface: 646.722  Positive charged surface: 274.31  Negative charged surface: 372.412  Volume: 327.625
  Hydrophobic surface: 502.116  Hydrophilic surface: 144.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.