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ENAMINE-ZINC03264778

 MMsINC code: MMs01338962
Type: Neutral
Formula: C13H15BrOS
SMILES:   Brc1ccccc1C(=O)CSC1CCCC1
InChI:   InChI=1/C13H15BrOS/c14-12-8-4-3-7-11(12)13(15)9-16-10-5-1-2-6-10/h3-4,7-8,10H,1-2,5-6,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.232 g/mol  logS: -4.72798  SlogP: 4.3076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351731  Sterimol/B1: 2.5411  Sterimol/B2: 2.84807  Sterimol/B3: 3.38565
  Sterimol/B4: 6.73722  Sterimol/L: 14.9784 
 
 Surface and Volume Properties
  Accessible surface: 486.916  Positive charged surface: 264.926  Negative charged surface: 221.99  Volume: 252.375
  Hydrophobic surface: 440.229  Hydrophilic surface: 46.687
 
 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.