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PUBCHEM-ZINC05167313

 MMsINC code: MMs03219547
Type: Neutral
Formula: C7H10BrF2NO3S
SMILES:   BrCC(SCC(NC(=O)C)C(O)=O)(F)F
InChI:   InChI=1/C7H10BrF2NO3S/c1-4(12)11-5(6(13)14)2-15-7(9,10)3-8/h5H,2-3H2,1H3,(H,11,12)(H,13,14)/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.127 g/mol  logS: -2.61102  SlogP: 1.7165  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0726276  Sterimol/B1: 2.23688  Sterimol/B2: 2.88139  Sterimol/B3: 3.33579
  Sterimol/B4: 7.58685  Sterimol/L: 13.4439 
 
 Surface and Volume Properties
  Accessible surface: 453.273  Positive charged surface: 197.069  Negative charged surface: 256.204  Volume: 212
  Hydrophobic surface: 161.796  Hydrophilic surface: 291.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03219548
PUBCHEM-ZINC05167313