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ENAMINE-ZINC03056996

 MMsINC code: MMs01289318
Type: Neutral
Formula: C10H11BrO2S
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)

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Potential Energy
Epot(MMFF94)=43.8399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.166 g/mol  logS: -3.81345  SlogP: 3.24264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259283  Sterimol/B1: 2.02085  Sterimol/B2: 2.51217  Sterimol/B3: 2.51432
  Sterimol/B4: 7.68597  Sterimol/L: 13.8156 
 
 Surface and Volume Properties
  Accessible surface: 434.458  Positive charged surface: 204.639  Negative charged surface: 229.819  Volume: 216.5
  Hydrophobic surface: 311.135  Hydrophilic surface: 123.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01289319
ENAMINE-ZINC03056996