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PUBCHEM-ZINC02933214

 MMsINC code: MMs02962019
Type: Neutral
Formula: C17H9F3N2O4S2
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N(c2cc(ccc2)C(F)(F)F
)C1=S
InChI:   InChI=1/C17H9F3N2O4S2/c18-17(19,20)10-2-1-3-11(8-10)21-15(24)14(28-16(21)27)7-9-4-5-13(23)12(6-9)22(25)26/h1-8,23H/b14-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.395 g/mol  logS: -7.54664  SlogP: 5.0365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632506  Sterimol/B1: 2.5016  Sterimol/B2: 4.56319  Sterimol/B3: 4.87626
  Sterimol/B4: 5.84146  Sterimol/L: 17.7844 
 
 Surface and Volume Properties
  Accessible surface: 602.602  Positive charged surface: 203.534  Negative charged surface: 399.068  Volume: 322.125
  Hydrophobic surface: 262.713  Hydrophilic surface: 339.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.