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PUBCHEM-ZINC03134574

 MMsINC code: MMs02999629
Type: Neutral
Formula: C16H16ClF3N2O4S
SMILES:   Clc1cc(cnc1Oc1ccc(S(=O)(=O)NCCCOC)cc1)C(F)(F)F
InChI:   InChI=1/C16H16ClF3N2O4S/c1-25-8-2-7-22-27(23,24)13-5-3-12(4-6-13)26-15-14(17)9-11(10-21-15)16(18,19)20/h3-6,9-10,22H,2,7-8H2,1H3

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Potential Energy
Epot(MMFF94)=50.4975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.827 g/mol  logS: -4.19394  SlogP: 4.1724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322217  Sterimol/B1: 3.47542  Sterimol/B2: 3.54844  Sterimol/B3: 3.75564
  Sterimol/B4: 7.37572  Sterimol/L: 20.4404 
 
 Surface and Volume Properties
  Accessible surface: 654.815  Positive charged surface: 339.457  Negative charged surface: 315.358  Volume: 335.25
  Hydrophobic surface: 450.486  Hydrophilic surface: 204.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.