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ENAMINE-ZINC03167909

 MMsINC code: MMs01293263
Type: Ionized
Formula: C9H7Br2NO4S-2
SMILES:   BrC(C(Br)C(=O)[O-])c1ccc(S(=O)([O-])=[NH])cc1
InChI:   InChI=1/C9H9Br2NO4S/c10-7(8(11)9(13)14)5-1-3-6(4-2-5)17(12,15)16/h1-4,7-8H,(H3,12,13,14,15,16)/p-2/t7-,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.032 g/mol  logS: -4.05279  SlogP: 1.123  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10999  Sterimol/B1: 2.43157  Sterimol/B2: 4.01895  Sterimol/B3: 4.27918
  Sterimol/B4: 5.77658  Sterimol/L: 12.9328 
 
 Surface and Volume Properties
  Accessible surface: 459.403  Positive charged surface: 116.24  Negative charged surface: 343.163  Volume: 239.5
  Hydrophobic surface: 142.217  Hydrophilic surface: 317.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 5  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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Parent related molecule:


MMs01293262
ENAMINE-ZINC03167909