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PUBCHEM-ZINC01988503

 MMsINC code: MMs02838038
Type: Neutral
Formula: C23H18ClN5O6S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3nc(ccn3)C)cc2)C(=O)N(C1=O)c1cc(ccc
1)C(OC)=O
InChI:   InChI=1/C23H18ClN5O6S/c1-13-10-11-25-23(26-13)28-36(33,34)17-8-6-15(7-9-17)27-19-18(24)20(30)29(21(19)31)16-5-3-4-14(12-16)22(32)35-2/h3-12,27H,1-2H3,(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.945 g/mol  logS: -6.87169  SlogP: 2.91702  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.059984  Sterimol/B1: 2.02263  Sterimol/B2: 2.81044  Sterimol/B3: 6.56189
  Sterimol/B4: 10.7361  Sterimol/L: 20.4716 
 
 Surface and Volume Properties
  Accessible surface: 777.208  Positive charged surface: 422.214  Negative charged surface: 354.994  Volume: 435
  Hydrophobic surface: 551.471  Hydrophilic surface: 225.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.