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PUBCHEM-ZINC03114895

 MMsINC code: MMs02995754
Type: Neutral
Formula: C19H16Cl2N2O4S2
SMILES:   Clc1ccc(S(=O)(=O)c2cc(cc(S(=O)(=O)Nc3ncc(Cl)cc3)c2C)C)cc1
InChI:   InChI=1/C19H16Cl2N2O4S2/c1-12-9-17(28(24,25)16-6-3-14(20)4-7-16)13(2)18(10-12)29(26,27)23-19-8-5-15(21)11-22-19/h3-11H,1-2H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.385 g/mol  logS: -6.16736  SlogP: 4.63884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123613  Sterimol/B1: 2.11932  Sterimol/B2: 4.30979  Sterimol/B3: 4.77159
  Sterimol/B4: 8.84849  Sterimol/L: 17.9173 
 
 Surface and Volume Properties
  Accessible surface: 647.546  Positive charged surface: 252.508  Negative charged surface: 395.038  Volume: 377
  Hydrophobic surface: 513.015  Hydrophilic surface: 134.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.