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PUBCHEM-ZINC01988474

 MMsINC code: MMs02838009
Type: Neutral
Formula: C23H20ClN5O4S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3nc(ccn3)C)cc2)C(=O)N(C1=O)c1ccc(cc
1)CC
InChI:   InChI=1/C23H20ClN5O4S/c1-3-15-4-8-17(9-5-15)29-21(30)19(24)20(22(29)31)27-16-6-10-18(11-7-16)34(32,33)28-23-25-13-12-14(2)26-23/h4-13,27H,3H2,1-2H3,(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.963 g/mol  logS: -7.4791  SlogP: 3.69279  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111657  Sterimol/B1: 4.02207  Sterimol/B2: 4.64496  Sterimol/B3: 6.54806
  Sterimol/B4: 7.58583  Sterimol/L: 20.0935 
 
 Surface and Volume Properties
  Accessible surface: 753.778  Positive charged surface: 400.981  Negative charged surface: 352.797  Volume: 425.375
  Hydrophobic surface: 550.033  Hydrophilic surface: 203.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.