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PUBCHEM-ZINC05748965

 MMsINC code: MMs03369779
Type: Neutral
Formula: C12H11F4NO5S2
SMILES:   S(=O)(C)c1cc([N+](=O)[O-])c(SCC(OCC(F)(F)C(F)F)=O)cc1
InChI:   InChI=1/C12H11F4NO5S2/c1-24(21)7-2-3-9(8(4-7)17(19)20)23-5-10(18)22-6-12(15,16)11(13)14/h2-4,11H,5-6H2,1H3/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=106.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.346 g/mol  logS: -5.1263  SlogP: 3.7077  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0332725  Sterimol/B1: 2.21228  Sterimol/B2: 2.7147  Sterimol/B3: 4.23503
  Sterimol/B4: 7.04045  Sterimol/L: 17.2854 
 
 Surface and Volume Properties
  Accessible surface: 568.846  Positive charged surface: 234.723  Negative charged surface: 334.123  Volume: 280.25
  Hydrophobic surface: 242.961  Hydrophilic surface: 325.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.