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CHEMBRIDGE-ZINC00303788

 MMsINC code: MMs00604568
Type: Neutral
Formula: C12H12F3NO4S
SMILES:   S(CC(OC(C)C)=O)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C12H12F3NO4S/c1-7(2)20-11(17)6-21-10-4-3-8(12(13,14)15)5-9(10)16(18)19/h3-5,7H,6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.291 g/mol  logS: -5.31565  SlogP: 3.9688  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0331977  Sterimol/B1: 2.08112  Sterimol/B2: 4.55336  Sterimol/B3: 4.55827
  Sterimol/B4: 4.90987  Sterimol/L: 16.0029 
 
 Surface and Volume Properties
  Accessible surface: 518.958  Positive charged surface: 216.901  Negative charged surface: 302.057  Volume: 253.5
  Hydrophobic surface: 242.503  Hydrophilic surface: 276.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.