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ENAMINE-ZINC01514568

 MMsINC code: MMs01242425
Type: Neutral
Formula: C16H12BrN3O3S2
SMILES:   Brc1cc(ccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C16H12BrN3O3S2/c17-12-3-1-2-11(10-12)15(21)19-13-4-6-14(7-5-13)25(22,23)20-16-18-8-9-24-16/h1-10H,(H,18,20)(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.326 g/mol  logS: -5.57847  SlogP: 3.9587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350037  Sterimol/B1: 2.98237  Sterimol/B2: 4.07227  Sterimol/B3: 4.56521
  Sterimol/B4: 6.26175  Sterimol/L: 17.0725 
 
 Surface and Volume Properties
  Accessible surface: 603.222  Positive charged surface: 257.365  Negative charged surface: 345.857  Volume: 330.25
  Hydrophobic surface: 452.364  Hydrophilic surface: 150.858
 
 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.