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ENAMINE-ZINC03240794

 MMsINC code: MMs01324662
Type: Neutral
Formula: C21H14ClF3N2O6S
SMILES:   Clc1ccccc1NS(=O)(=O)c1cc(C(OCC(=O)Nc2ccc(F)c(F)c2F)=O)c(O)cc
1
InChI:   InChI=1/C21H14ClF3N2O6S/c22-13-3-1-2-4-15(13)27-34(31,32)11-5-8-17(28)12(9-11)21(30)33-10-18(29)26-16-7-6-14(23)19(24)20(16)25/h1-9,27-28H,10H2,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.864 g/mol  logS: -6.68216  SlogP: 4.0592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106481  Sterimol/B1: 2.63912  Sterimol/B2: 4.13408  Sterimol/B3: 5.04175
  Sterimol/B4: 8.73859  Sterimol/L: 16.767 
 
 Surface and Volume Properties
  Accessible surface: 691.694  Positive charged surface: 314.447  Negative charged surface: 377.247  Volume: 394.75
  Hydrophobic surface: 510.666  Hydrophilic surface: 181.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.