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OTAVA-ZINC04158452

 MMsINC code: MMs02582941
Type: Neutral
Formula: C12H13F3N2O4S
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)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=97.8089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.306 g/mol  logS: -4.21761  SlogP: 3.5433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139764  Sterimol/B1: 2.2243  Sterimol/B2: 2.5475  Sterimol/B3: 5.71218
  Sterimol/B4: 8.22092  Sterimol/L: 14.799 
 
 Surface and Volume Properties
  Accessible surface: 527.47  Positive charged surface: 209.491  Negative charged surface: 317.979  Volume: 263.5
  Hydrophobic surface: 225.343  Hydrophilic surface: 302.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs02582942
OTAVA-ZINC04158452