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PUBCHEM-ZINC03106126

 MMsINC code: MMs02994722
Type: Neutral
Formula: C12H17BrOS
SMILES:   Brc1ccccc1OCCCSC(C)C
InChI:   InChI=1/C12H17BrOS/c1-10(2)15-9-5-8-14-12-7-4-3-6-11(12)13/h3-4,6-7,10H,5,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.237 g/mol  logS: -4.37372  SlogP: 4.3596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267568  Sterimol/B1: 2.42617  Sterimol/B2: 2.93454  Sterimol/B3: 3.57634
  Sterimol/B4: 6.35715  Sterimol/L: 16.2576 
 
 Surface and Volume Properties
  Accessible surface: 512.478  Positive charged surface: 283.076  Negative charged surface: 229.403  Volume: 253.625
  Hydrophobic surface: 443.758  Hydrophilic surface: 68.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.