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OTAVA-ZINC04158452

 MMsINC code: MMs02582942
Type: Ionized
Formula: C12H12F3N2O4S-
SMILES:   S(CCC(Nc1ccc(cc1[N+](=O)[O-])C(F)(F)F)C(=O)[O-])C
InChI:   InChI=1/C12H13F3N2O4S/c1-22-5-4-9(11(18)19)16-8-3-2-7(12(13,14)15)6-10(8)17(20)21/h2-3,6,9,16H,4-5H2,1H3,(H,18,19)/p-1/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.298 g/mol  logS: -4.47806  SlogP: 2.2086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167231  Sterimol/B1: 2.03786  Sterimol/B2: 2.57572  Sterimol/B3: 5.68742
  Sterimol/B4: 8.31364  Sterimol/L: 13.8366 
 
 Surface and Volume Properties
  Accessible surface: 520.362  Positive charged surface: 183.077  Negative charged surface: 337.285  Volume: 261.875
  Hydrophobic surface: 225.198  Hydrophilic surface: 295.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02582941
OTAVA-ZINC04158452