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APOLLO-ZINC00082793

 MMsINC code: MMs00042472
Type: Neutral
Formula: C7H7BrO3S
SMILES:   Brc1csc(C(OC)=O)c1OC
InChI:   InChI=1/C7H7BrO3S/c1-10-5-4(8)3-12-6(5)7(9)11-2/h3H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.1 g/mol  logS: -2.71405  SlogP: 2.3058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421308  Sterimol/B1: 2.33486  Sterimol/B2: 2.47228  Sterimol/B3: 2.95505
  Sterimol/B4: 6.74016  Sterimol/L: 12.1467 
 
 Surface and Volume Properties
  Accessible surface: 383.726  Positive charged surface: 201.021  Negative charged surface: 182.705  Volume: 179.5
  Hydrophobic surface: 343.73  Hydrophilic surface: 39.996
 
 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.