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PUBCHEM-ZINC00353674

 MMsINC code: MMs02661437
Type: Neutral
Formula: C13H12BrNO2S
SMILES:   Brc1ccc(S(=O)(=O)Nc2cc(ccc2)C)cc1
InChI:   InChI=1/C13H12BrNO2S/c1-10-3-2-4-12(9-10)15-18(16,17)13-7-5-11(14)6-8-13/h2-9,15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.214 g/mol  logS: -4.61103  SlogP: 3.55832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25628  Sterimol/B1: 2.52251  Sterimol/B2: 3.82539  Sterimol/B3: 5.07657
  Sterimol/B4: 6.39835  Sterimol/L: 12.2877 
 
 Surface and Volume Properties
  Accessible surface: 489.172  Positive charged surface: 207.657  Negative charged surface: 281.515  Volume: 255.5
  Hydrophobic surface: 409.7  Hydrophilic surface: 79.472
 
 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.