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PUBCHEM-ZINC03121479

 MMsINC code: MMs02996410
Type: Neutral
Formula: C26H20BrN3O2S
SMILES:   Brc1ccc(cc1)Cc1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)Nc1sccn1
InChI:   InChI=1/C26H20BrN3O2S/c27-22-12-10-19(11-13-22)16-18-6-8-20(9-7-18)17-23(25(32)30-26-28-14-15-33-26)29-24(31)21-4-2-1-3-5-21/h1-15,17H,16H2,(H,29,31)(H,28,30,32)/b23-17+

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Potential Energy
Epot(MMFF94)=131.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.435 g/mol  logS: -8.54485  SlogP: 5.90597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683457  Sterimol/B1: 3.33226  Sterimol/B2: 4.09271  Sterimol/B3: 4.79892
  Sterimol/B4: 9.87737  Sterimol/L: 20.7178 
 
 Surface and Volume Properties
  Accessible surface: 772.713  Positive charged surface: 380.447  Negative charged surface: 392.266  Volume: 442.625
  Hydrophobic surface: 696.346  Hydrophilic surface: 76.367
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.