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PUBCHEM-ZINC02885650

 MMsINC code: MMs02953998
Type: Neutral
Formula: C13H19BrOS
SMILES:   Brc1ccccc1OCCCCSC(C)C
InChI:   InChI=1/C13H19BrOS/c1-11(2)16-10-6-5-9-15-13-8-4-3-7-12(13)14/h3-4,7-8,11H,5-6,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.264 g/mol  logS: -4.57549  SlogP: 4.7497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229514  Sterimol/B1: 2.39966  Sterimol/B2: 3.00807  Sterimol/B3: 3.61079
  Sterimol/B4: 6.21898  Sterimol/L: 17.6881 
 
 Surface and Volume Properties
  Accessible surface: 541.038  Positive charged surface: 311.67  Negative charged surface: 229.369  Volume: 269.75
  Hydrophobic surface: 472.031  Hydrophilic surface: 69.007
 
 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.