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PUBCHEM-ZINC05197020

 MMsINC code: MMs03223176
Type: Neutral
Formula: C8H11BrFNO3S
SMILES:   Br\C=C(\SCC(NC(=O)C)C(OC)=O)/F
InChI:   InChI=1/C8H11BrFNO3S/c1-5(12)11-6(8(13)14-2)4-15-7(10)3-9/h3,6H,4H2,1-2H3,(H,11,12)/b7-3-/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.148 g/mol  logS: -2.98182  SlogP: 1.7784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717832  Sterimol/B1: 2.25244  Sterimol/B2: 2.34404  Sterimol/B3: 3.43568
  Sterimol/B4: 8.7763  Sterimol/L: 12.988 
 
 Surface and Volume Properties
  Accessible surface: 475.603  Positive charged surface: 245.74  Negative charged surface: 229.863  Volume: 221.75
  Hydrophobic surface: 373.524  Hydrophilic surface: 102.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.