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PUBCHEM-ZINC01988257

 MMsINC code: MMs02837857
Type: Neutral
Formula: C24H20ClN5O6S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)N(C1=O)c1cc(ccc1)C
(OCCC)=O
InChI:   InChI=1/C24H20ClN5O6S/c1-2-13-36-23(33)15-5-3-6-17(14-15)30-21(31)19(25)20(22(30)32)28-16-7-9-18(10-8-16)37(34,35)29-24-26-11-4-12-27-24/h3-12,14,28H,2,13H2,1H3,(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 541.972 g/mol  logS: -7.08728  SlogP: 3.3888  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.061725  Sterimol/B1: 4.6376  Sterimol/B2: 4.8575  Sterimol/B3: 6.08706
  Sterimol/B4: 6.88733  Sterimol/L: 21.9994 
 
 Surface and Volume Properties
  Accessible surface: 812.376  Positive charged surface: 449.578  Negative charged surface: 362.798  Volume: 450.75
  Hydrophobic surface: 564.178  Hydrophilic surface: 248.198
 
 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.