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CHEMBRIDGE-ZINC01056671

 MMsINC code: MMs00655070
Type: Neutral
Formula: C11H14BrNO2S
SMILES:   Brc1sc(cc1)C(=O)NC(C)C1OCCC1
InChI:   InChI=1/C11H14BrNO2S/c1-7(8-3-2-6-15-8)13-11(14)9-4-5-10(12)16-9/h4-5,7-8H,2-3,6H2,1H3,(H,13,14)/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.208 g/mol  logS: -3.76156  SlogP: 2.8079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110326  Sterimol/B1: 2.13961  Sterimol/B2: 2.44181  Sterimol/B3: 4.44233
  Sterimol/B4: 7.44801  Sterimol/L: 13.0426 
 
 Surface and Volume Properties
  Accessible surface: 479.836  Positive charged surface: 243.479  Negative charged surface: 236.357  Volume: 244
  Hydrophobic surface: 420.875  Hydrophilic surface: 58.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.