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PUBCHEM-ZINC00382496

 MMsINC code: MMs02667961
Type: Neutral
Formula: C12H12BrNO2S2
SMILES:   Brc1sc(S(=O)(=O)NCCc2ccccc2)cc1
InChI:   InChI=1/C12H12BrNO2S2/c13-11-6-7-12(17-11)18(15,16)14-9-8-10-4-2-1-3-5-10/h1-7,14H,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.269 g/mol  logS: -4.41889  SlogP: 3.03157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981007  Sterimol/B1: 3.47051  Sterimol/B2: 3.70127  Sterimol/B3: 4.78166
  Sterimol/B4: 5.83219  Sterimol/L: 13.6197 
 
 Surface and Volume Properties
  Accessible surface: 522.105  Positive charged surface: 203.74  Negative charged surface: 318.365  Volume: 266.375
  Hydrophobic surface: 437.442  Hydrophilic surface: 84.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.