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PUBCHEM-ZINC01429250

 MMsINC code: MMs02804931
Type: Neutral
Formula: C22H24Cl2FN3O3S
SMILES:   ClCCN(S(=O)(=O)c1ccc(cc1)C(=O)NCCc1c2cc(F)ccc2[nH]c1C)CCCl
InChI:   InChI=1/C22H24Cl2FN3O3S/c1-15-19(20-14-17(25)4-7-21(20)27-15)8-11-26-22(29)16-2-5-18(6-3-16)32(30,31)28(12-9-23)13-10-24/h2-7,14,27H,8-13H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.422 g/mol  logS: -5.70277  SlogP: 4.05619  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0633908  Sterimol/B1: 2.04078  Sterimol/B2: 5.37249  Sterimol/B3: 5.54588
  Sterimol/B4: 8.84186  Sterimol/L: 20.2415 
 
 Surface and Volume Properties
  Accessible surface: 763.65  Positive charged surface: 362.672  Negative charged surface: 395.983  Volume: 435.375
  Hydrophobic surface: 497.321  Hydrophilic surface: 266.329
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.