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PUBCHEM-ZINC04821507

 MMsINC code: MMs03175039
Type: Neutral
Formula: C20H16ClN3O3S
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(Nc3ccc(S(=O)(=O)N)cc3)c2cc1
InChI:   InChI=1/C20H16ClN3O3S/c1-27-14-5-9-18-17(11-14)20(16-8-2-12(21)10-19(16)24-18)23-13-3-6-15(7-4-13)28(22,25)26/h2-11H,1H3,(H,23,24)(H2,22,25,26)

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Potential Energy
Epot(MMFF94)=84.6316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.885 g/mol  logS: -6.4517  SlogP: 4.441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130718  Sterimol/B1: 2.45756  Sterimol/B2: 4.07225  Sterimol/B3: 4.36096
  Sterimol/B4: 13.1863  Sterimol/L: 14.3166 
 
 Surface and Volume Properties
  Accessible surface: 634.343  Positive charged surface: 333.425  Negative charged surface: 295.099  Volume: 352.75
  Hydrophobic surface: 453.399  Hydrophilic surface: 180.944
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03175040
PUBCHEM-ZINC04821507