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PUBCHEM-ZINC02831371

 MMsINC code: MMs02933294
Type: Neutral
Formula: C14H10ClF6N5O5S
SMILES:   Clc1ccccc1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1
InChI:   InChI=1/C14H10ClF6N5O5S/c15-7-3-1-2-4-8(7)32(28,29)26-10(27)22-9-23-11(30-5-13(16,17)18)25-12(24-9)31-6-14(19,20)21/h1-4H,5-6H2,(H2,22,23,24,25,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-50.6492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.771 g/mol  logS: -7.34671  SlogP: 3.7574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791686  Sterimol/B1: 3.98771  Sterimol/B2: 4.45583  Sterimol/B3: 4.95289
  Sterimol/B4: 6.46319  Sterimol/L: 16.4947 
 
 Surface and Volume Properties
  Accessible surface: 680.307  Positive charged surface: 243.955  Negative charged surface: 436.352  Volume: 345
  Hydrophobic surface: 254.618  Hydrophilic surface: 425.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.