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PUBCHEM-ZINC05249421

MMsINC code: MMs03228022

Type: Neutral
Formula: C10H9FN4O4S2
SMILES:   s1c(nnc1NS(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1)CC
InChI:   InChI=1/C10H9FN4O4S2/c1-2-9-12-13-10(20-9)14-21(18,19)6-3-4-7(11)8(5-6)15(16)17/h3-5H,2H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=21.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.336 g/mol  logS: -4.2642  SlogP: 1.94857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875387  Sterimol/B1: 3.46858  Sterimol/B2: 3.92852  Sterimol/B3: 5.14601
  Sterimol/B4: 5.6506  Sterimol/L: 13.8367 
 
 Surface and Volume Properties
  Accessible surface: 496.042  Positive charged surface: 211.993  Negative charged surface: 284.049  Volume: 246.25
  Hydrophobic surface: 284.238  Hydrophilic surface: 211.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.