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PUBCHEM-ZINC04229984

 MMsINC code: MMs03104502
Type: Neutral
Formula: C26H21ClFN3O4S
SMILES:   Clc1ccc(S(=O)(=O)NCC(=O)N\N=C\c2c3c(ccc2OCc2ccc(F)cc2)cccc3)
cc1
InChI:   InChI=1/C26H21ClFN3O4S/c27-20-8-12-22(13-9-20)36(33,34)30-16-26(32)31-29-15-24-23-4-2-1-3-19(23)7-14-25(24)35-17-18-5-10-21(28)11-6-18/h1-15,30H,16-17H2,(H,31,32)/b29-15+

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Potential Energy
Epot(MMFF94)=126.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.988 g/mol  logS: -8.128  SlogP: 4.9063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517076  Sterimol/B1: 3.02849  Sterimol/B2: 4.26191  Sterimol/B3: 4.59676
  Sterimol/B4: 10.962  Sterimol/L: 19.5838 
 
 Surface and Volume Properties
  Accessible surface: 788.458  Positive charged surface: 386.766  Negative charged surface: 390.621  Volume: 455.25
  Hydrophobic surface: 653.15  Hydrophilic surface: 135.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.