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ASINEX-ZINC02088067

 MMsINC code: MMs00263628
Type: Neutral
Formula: C12H13F3N2O6S
SMILES:   S(=O)(=O)(NCC(CCC(O)=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H13F3N2O6S/c13-12(14,15)8(1-6-11(18)19)7-16-24(22,23)10-4-2-9(3-5-10)17(20)21/h2-5,8,16H,1,6-7H2,(H,18,19)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.304 g/mol  logS: -3.25194  SlogP: 2.3363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990467  Sterimol/B1: 2.34376  Sterimol/B2: 4.56373  Sterimol/B3: 5.29953
  Sterimol/B4: 6.19182  Sterimol/L: 13.7122 
 
 Surface and Volume Properties
  Accessible surface: 539.771  Positive charged surface: 208.295  Negative charged surface: 331.476  Volume: 273.75
  Hydrophobic surface: 198.469  Hydrophilic surface: 341.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00263629
ASINEX-ZINC02088067