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ASINEX-ZINC04058860

 MMsINC code: MMs00298651
Type: Neutral
Formula: C9H6F6N2O4S
SMILES:   S(=O)(=O)(C(F)(F)F)c1cc([N+](=O)[O-])c(NCC(F)(F)F)cc1
InChI:   InChI=1/C9H6F6N2O4S/c10-8(11,12)4-16-6-2-1-5(3-7(6)17(18)19)22(20,21)9(13,14)15/h1-3,16H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.211 g/mol  logS: -4.3342  SlogP: 3.7023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640203  Sterimol/B1: 2.46882  Sterimol/B2: 2.79473  Sterimol/B3: 3.57419
  Sterimol/B4: 6.55896  Sterimol/L: 14.0562 
 
 Surface and Volume Properties
  Accessible surface: 464.867  Positive charged surface: 99.003  Negative charged surface: 365.864  Volume: 223.875
  Hydrophobic surface: 111.384  Hydrophilic surface: 353.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.