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ENAMINE-ZINC03257714

 MMsINC code: MMs01334625
Type: Neutral
Formula: C21H20ClN3O6S3
SMILES:   Clc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1NS(=O)(=O)c1sccc1
InChI:   InChI=1/C21H20ClN3O6S3/c22-17-8-7-15(34(29,30)25-9-11-31-12-10-25)14-16(17)21(26)23-18-4-1-2-5-19(18)24-33(27,28)20-6-3-13-32-20/h1-8,13-14,24H,9-12H2,(H,23,26)

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Potential Energy
Epot(MMFF94)=124.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.057 g/mol  logS: -5.92105  SlogP: 3.4755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097729  Sterimol/B1: 3.06168  Sterimol/B2: 5.25057  Sterimol/B3: 5.92972
  Sterimol/B4: 8.10469  Sterimol/L: 16.5544 
 
 Surface and Volume Properties
  Accessible surface: 716.001  Positive charged surface: 353.226  Negative charged surface: 362.775  Volume: 433.25
  Hydrophobic surface: 553.017  Hydrophilic surface: 162.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.