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CHEMDIV-ZINC06818534

 MMsINC code: MMs01042047
Type: Neutral
Formula: C14H14BrNO3S2
SMILES:   Brc1sc(S(=O)(=O)CCC(=O)Nc2ccccc2C)cc1
InChI:   InChI=1/C14H14BrNO3S2/c1-10-4-2-3-5-11(10)16-13(17)8-9-21(18,19)14-7-6-12(15)20-14/h2-7H,8-9H2,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.306 g/mol  logS: -4.93105  SlogP: 3.62152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036888  Sterimol/B1: 2.36076  Sterimol/B2: 3.00706  Sterimol/B3: 4.15834
  Sterimol/B4: 6.77815  Sterimol/L: 17.9404 
 
 Surface and Volume Properties
  Accessible surface: 580.621  Positive charged surface: 242.776  Negative charged surface: 337.845  Volume: 301
  Hydrophobic surface: 488.464  Hydrophilic surface: 92.157
 
 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.