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IBS-ZINC02416314

 MMsINC code: MMs01856918
Type: Neutral
Formula: C22H18ClFN4O2S
SMILES:   Clc1cc(Nc2nc3c(nc2NS(=O)(=O)c2cc(C)c(cc2)C)cccc3)ccc1F
InChI:   InChI=1/C22H18ClFN4O2S/c1-13-7-9-16(11-14(13)2)31(29,30)28-22-21(25-15-8-10-18(24)17(23)12-15)26-19-5-3-4-6-20(19)27-22/h3-12H,1-2H3,(H,25,26)(H,27,28)

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Potential Energy
Epot(MMFF94)=112.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.929 g/mol  logS: -6.56587  SlogP: 5.58354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134135  Sterimol/B1: 2.95182  Sterimol/B2: 4.4035  Sterimol/B3: 7.17478
  Sterimol/B4: 7.66288  Sterimol/L: 16.892 
 
 Surface and Volume Properties
  Accessible surface: 665.145  Positive charged surface: 308.705  Negative charged surface: 356.44  Volume: 389
  Hydrophobic surface: 548.458  Hydrophilic surface: 116.687
 
 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.