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PUBCHEM-ZINC01151011

 MMsINC code: MMs02779874
Type: Neutral
Formula: C13H13BrN2O4S2
SMILES:   Brc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)C)cc2)cc1
InChI:   InChI=1/C13H13BrN2O4S2/c1-21(17,18)15-11-6-8-13(9-7-11)22(19,20)16-12-4-2-10(14)3-5-12/h2-9,15-16H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.293 g/mol  logS: -3.97509  SlogP: 2.6214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127508  Sterimol/B1: 2.49097  Sterimol/B2: 4.96415  Sterimol/B3: 5.1146
  Sterimol/B4: 6.29242  Sterimol/L: 14.4473 
 
 Surface and Volume Properties
  Accessible surface: 551.953  Positive charged surface: 233.722  Negative charged surface: 318.231  Volume: 299.125
  Hydrophobic surface: 377.996  Hydrophilic surface: 173.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.