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PUBCHEM-ZINC02831370

 MMsINC code: MMs02933293
Type: Neutral
Formula: C15H12ClF6N5O5S
SMILES:   Clc1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n
1
InChI:   InChI=1/C15H12ClF6N5O5S/c1-27(13(28)26-33(29,30)9-5-3-2-4-8(9)16)10-23-11(31-6-14(17,18)19)25-12(24-10)32-7-15(20,21)22/h2-5H,6-7H2,1H3,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-32.2721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.798 g/mol  logS: -7.24072  SlogP: 3.7817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976993  Sterimol/B1: 1.969  Sterimol/B2: 3.95858  Sterimol/B3: 5.07033
  Sterimol/B4: 9.70963  Sterimol/L: 16.2017 
 
 Surface and Volume Properties
  Accessible surface: 695.163  Positive charged surface: 275.049  Negative charged surface: 420.114  Volume: 359.375
  Hydrophobic surface: 313.783  Hydrophilic surface: 381.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.