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PUBCHEM-ZINC00657189

 MMsINC code: MMs02721806
Type: Neutral
Formula: C22H15Cl2N3O3S
SMILES:   Clc1cc(ccc1Cl)-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C22H15Cl2N3O3S/c23-18-10-5-13(11-19(18)24)21-12-17(16-3-1-2-4-20(16)27-21)22(28)26-14-6-8-15(9-7-14)31(25,29)30/h1-12H,(H,26,28)(H2,25,29,30)

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Potential Energy
Epot(MMFF94)=95.5519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.352 g/mol  logS: -8.03378  SlogP: 5.1083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181643  Sterimol/B1: 2.42963  Sterimol/B2: 3.04222  Sterimol/B3: 3.33765
  Sterimol/B4: 11.9661  Sterimol/L: 18.2764 
 
 Surface and Volume Properties
  Accessible surface: 693.583  Positive charged surface: 282.212  Negative charged surface: 400.3  Volume: 391.625
  Hydrophobic surface: 516.269  Hydrophilic surface: 177.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02721807
PUBCHEM-ZINC00657189