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CHEMBLOCK-ZINC01296246

 MMsINC code: MMs00518106
Type: Neutral
Formula: C10H15BrO2S
SMILES:   Brc1cc(sc1)C(OCC)(OCC)C
InChI:   InChI=1/C10H15BrO2S/c1-4-12-10(3,13-5-2)9-6-8(11)7-14-9/h6-7H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.198 g/mol  logS: -3.57837  SlogP: 4.0678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264573  Sterimol/B1: 2.04074  Sterimol/B2: 3.64734  Sterimol/B3: 4.49656
  Sterimol/B4: 7.79445  Sterimol/L: 12.0326 
 
 Surface and Volume Properties
  Accessible surface: 457.535  Positive charged surface: 234.637  Negative charged surface: 222.898  Volume: 230.875
  Hydrophobic surface: 387.983  Hydrophilic surface: 69.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.