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ASINEX-ZINC00848282

 MMsINC code: MMs00191119
Type: Neutral
Formula: C17H12BrN3O3S
SMILES:   Brc1ccc(cc1)Cc1sc(nc1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H12BrN3O3S/c18-13-5-1-11(2-6-13)9-15-10-19-17(25-15)20-16(22)12-3-7-14(8-4-12)21(23)24/h1-8,10H,9H2,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.271 g/mol  logS: -6.66271  SlogP: 4.65687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557178  Sterimol/B1: 3.10083  Sterimol/B2: 3.55836  Sterimol/B3: 5.39009
  Sterimol/B4: 5.6174  Sterimol/L: 19.5597 
 
 Surface and Volume Properties
  Accessible surface: 610.436  Positive charged surface: 251.01  Negative charged surface: 359.427  Volume: 325.125
  Hydrophobic surface: 466.511  Hydrophilic surface: 143.925
 
 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.