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IBS-ZINC02445280

 MMsINC code: MMs01866796
Type: Neutral
Formula: C21H15Cl2FN4O2S
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)Nc1nc2c(nc1Nc1cc(F)c(cc1)C)cccc2
InChI:   InChI=1/C21H15Cl2FN4O2S/c1-12-6-8-14(11-16(12)24)25-20-21(27-18-5-3-2-4-17(18)26-20)28-31(29,30)19-10-13(22)7-9-15(19)23/h2-11H,1H3,(H,25,26)(H,27,28)

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Potential Energy
Epot(MMFF94)=90.4297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.347 g/mol  logS: -6.51279  SlogP: 5.92852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071085  Sterimol/B1: 3.64637  Sterimol/B2: 5.07654  Sterimol/B3: 5.40571
  Sterimol/B4: 7.01575  Sterimol/L: 17.8284 
 
 Surface and Volume Properties
  Accessible surface: 665.499  Positive charged surface: 283.241  Negative charged surface: 382.258  Volume: 386.125
  Hydrophobic surface: 556.656  Hydrophilic surface: 108.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.