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PUBCHEM-ZINC01148064

 MMsINC code: MMs02779298
Type: Neutral
Formula: C15H15BrN2O3S
SMILES:   Brc1ccccc1NC(=O)CNS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C15H15BrN2O3S/c1-11-6-8-12(9-7-11)22(20,21)17-10-15(19)18-14-5-3-2-4-13(14)16/h2-9,17H,10H2,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.266 g/mol  logS: -4.7836  SlogP: 2.67452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486108  Sterimol/B1: 2.99718  Sterimol/B2: 3.63488  Sterimol/B3: 4.43309
  Sterimol/B4: 7.16579  Sterimol/L: 17.469 
 
 Surface and Volume Properties
  Accessible surface: 579.993  Positive charged surface: 264.955  Negative charged surface: 315.039  Volume: 304.75
  Hydrophobic surface: 462.861  Hydrophilic surface: 117.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.