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ENAMINE-ZINC00447515

 MMsINC code: MMs01230797
Type: Neutral
Formula: C10H14BrNO3S
SMILES:   Brc1cc(S(=O)(=O)NC(C)C)ccc1OC
InChI:   InChI=1/C10H14BrNO3S/c1-7(2)12-16(13,14)8-4-5-10(15-3)9(11)6-8/h4-7,12H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.196 g/mol  logS: -3.01805  SlogP: 2.1444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147451  Sterimol/B1: 3.69419  Sterimol/B2: 4.15769  Sterimol/B3: 4.44081
  Sterimol/B4: 5.29023  Sterimol/L: 13.535 
 
 Surface and Volume Properties
  Accessible surface: 469.329  Positive charged surface: 249.581  Negative charged surface: 219.748  Volume: 238.125
  Hydrophobic surface: 349.392  Hydrophilic surface: 119.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.