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NCID-ZINC04830679

 MMsINC code: MMs02410792
Type: Neutral
Formula: C22H15Cl2N3O6S
SMILES:   Clc1cc(NC(=O)C)cc(Cl)c1Nc1c2c(c(N)c(S(O)(=O)=O)c1)C(=O)c1c(c
ccc1)C2=O
InChI:   InChI=1/C22H15Cl2N3O6S/c1-9(28)26-10-6-13(23)20(14(24)7-10)27-15-8-16(34(31,32)33)19(25)18-17(15)21(29)11-4-2-3-5-12(11)22(18)30/h2-8,27H,25H2,1H3,(H,26,28)(H,31,32,33)

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Potential Energy
Epot(MMFF94)=183.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.349 g/mol  logS: -6.9543  SlogP: 3.734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101961  Sterimol/B1: 2.52196  Sterimol/B2: 6.39443  Sterimol/B3: 6.59521
  Sterimol/B4: 7.88661  Sterimol/L: 16.1528 
 
 Surface and Volume Properties
  Accessible surface: 672.638  Positive charged surface: 321.821  Negative charged surface: 350.817  Volume: 400
  Hydrophobic surface: 421.191  Hydrophilic surface: 251.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02410793
NCID-ZINC04830679