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PUBCHEM-ZINC01422347

MMsINC code: MMs02804608

Type: Neutral
Formula: C20H20Cl2FN3O3S
SMILES:   Clc1cc(Cl)c(S(=O)(=O)N(C)C)cc1C(=O)NCCc1c2cc(F)ccc2[nH]c1C
InChI:   InChI=1/C20H20Cl2FN3O3S/c1-11-13(14-8-12(23)4-5-18(14)25-11)6-7-24-20(27)15-9-19(17(22)10-16(15)21)30(28,29)26(2)3/h4-5,8-10,25H,6-7H2,1-3H3,(H,24,27)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.6148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.368 g/mol  logS: -5.64079  SlogP: 4.14499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826724  Sterimol/B1: 2.51709  Sterimol/B2: 2.55036  Sterimol/B3: 7.42104
  Sterimol/B4: 7.71079  Sterimol/L: 18.5455 
 
 Surface and Volume Properties
  Accessible surface: 696.479  Positive charged surface: 376.153  Negative charged surface: 315.672  Volume: 393
  Hydrophobic surface: 577.188  Hydrophilic surface: 119.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.