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ENAMINE-ZINC03375009

 MMsINC code: MMs01403829
Type: Neutral
Formula: C8H8BrNO4S
SMILES:   Brc1ccc(S(=O)(=O)NC)cc1C(O)=O
InChI:   InChI=1/C8H8BrNO4S/c1-10-15(13,14)5-2-3-7(9)6(4-5)8(11)12/h2-4,10H,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.125 g/mol  logS: -2.28265  SlogP: 1.0554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126142  Sterimol/B1: 2.32478  Sterimol/B2: 3.203  Sterimol/B3: 4.68249
  Sterimol/B4: 5.92137  Sterimol/L: 11.0959 
 
 Surface and Volume Properties
  Accessible surface: 412.954  Positive charged surface: 199.357  Negative charged surface: 213.596  Volume: 201.875
  Hydrophobic surface: 239.305  Hydrophilic surface: 173.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01403830
ENAMINE-ZINC03375009