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ENAMINE-ZINC03056996

 MMsINC code: MMs01289319
Type: Ionized
Formula: C10H10BrO2S-
SMILES:   Brc1cc(C)c(SCC(=O)[O-])cc1C
InChI:   InChI=1/C10H11BrO2S/c1-6-4-9(14-5-10(12)13)7(2)3-8(6)11/h3-4H,5H2,1-2H3,(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.158 g/mol  logS: -4.0739  SlogP: 1.90794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603953  Sterimol/B1: 2.45753  Sterimol/B2: 3.01392  Sterimol/B3: 3.23616
  Sterimol/B4: 6.88638  Sterimol/L: 12.9861 
 
 Surface and Volume Properties
  Accessible surface: 435.34  Positive charged surface: 170.963  Negative charged surface: 264.378  Volume: 214.625
  Hydrophobic surface: 315.327  Hydrophilic surface: 120.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs01289318
ENAMINE-ZINC03056996