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PUBCHEM-ZINC05162078

 MMsINC code: MMs03217546
Type: Neutral
Formula: C14H8ClF2N3O4S
SMILES:   Clc1c(nc(F)nc1F)Nc1cc2c(cc1)c(O)cc(S(O)(=O)=O)c2
InChI:   InChI=1/C14H8ClF2N3O4S/c15-11-12(16)19-14(17)20-13(11)18-7-1-2-9-6(3-7)4-8(5-10(9)21)25(22,23)24/h1-5,21H,(H,18,19,20)(H,22,23,24)

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Potential Energy
Epot(MMFF94)=52.5424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.75 g/mol  logS: -6.02257  SlogP: 2.6916  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0306504  Sterimol/B1: 2.25429  Sterimol/B2: 3.93618  Sterimol/B3: 4.00364
  Sterimol/B4: 5.76346  Sterimol/L: 16.4549 
 
 Surface and Volume Properties
  Accessible surface: 540.321  Positive charged surface: 203.929  Negative charged surface: 326.125  Volume: 280.25
  Hydrophobic surface: 297.103  Hydrophilic surface: 243.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03217547
PUBCHEM-ZINC05162078