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NANOSIN-ZINC00236001

 MMsINC code: MMs02191043
Type: Neutral
Formula: C7H4BrF3O2S
SMILES:   Brc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChI:   InChI=1/C7H4BrF3O2S/c8-5-1-3-6(4-2-5)14(12,13)7(9,10)11/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.071 g/mol  logS: -3.75491  SlogP: 3.1625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128114  Sterimol/B1: 2.42042  Sterimol/B2: 3.02969  Sterimol/B3: 3.27432
  Sterimol/B4: 4.81619  Sterimol/L: 12.1368 
 
 Surface and Volume Properties
  Accessible surface: 377.223  Positive charged surface: 75.0465  Negative charged surface: 302.177  Volume: 176
  Hydrophobic surface: 215.16  Hydrophilic surface: 162.063
 
 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.