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CHEMBRIDGE-ZINC01157917

 MMsINC code: MMs00674856
Type: Neutral
Formula: C17H11BrN2OS2
SMILES:   Brc1cc(-c2[nH]c(c(n2)-c2sccc2)-c2sccc2)c(O)cc1
InChI:   InChI=1/C17H11BrN2OS2/c18-10-5-6-12(21)11(9-10)17-19-15(13-3-1-7-22-13)16(20-17)14-4-2-8-23-14/h1-9,21H,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.324 g/mol  logS: -7.43866  SlogP: 6.0018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200172  Sterimol/B1: 2.41808  Sterimol/B2: 2.93472  Sterimol/B3: 3.56541
  Sterimol/B4: 9.29678  Sterimol/L: 14.8031 
 
 Surface and Volume Properties
  Accessible surface: 576.095  Positive charged surface: 242.048  Negative charged surface: 334.047  Volume: 318.25
  Hydrophobic surface: 518.85  Hydrophilic surface: 57.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.