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PUBCHEM-ZINC01988379

 MMsINC code: MMs02837976
Type: Neutral
Formula: C24H20ClN5O6S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3nc(cc(n3)C)C)cc2)C(=O)N(C1=O)c1cc(
ccc1)C(OC)=O
InChI:   InChI=1/C24H20ClN5O6S/c1-13-11-14(2)27-24(26-13)29-37(34,35)18-9-7-16(8-10-18)28-20-19(25)21(31)30(22(20)32)17-6-4-5-15(12-17)23(33)36-3/h4-12,28H,1-3H3,(H,26,27,29)

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Potential Energy
Epot(MMFF94)=77.3183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 541.972 g/mol  logS: -7.18508  SlogP: 3.22544  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0641539  Sterimol/B1: 2.12348  Sterimol/B2: 5.93713  Sterimol/B3: 6.95234
  Sterimol/B4: 7.83675  Sterimol/L: 21.6164 
 
 Surface and Volume Properties
  Accessible surface: 790.296  Positive charged surface: 423.712  Negative charged surface: 366.585  Volume: 451
  Hydrophobic surface: 567.125  Hydrophilic surface: 223.171
 
 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.