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PUBCHEM-ZINC01414617

 MMsINC code: MMs02803203
Type: Neutral
Formula: C17H13BrN4O4S
SMILES:   Brc1ccc(cc1)C(=O)\C=C\1/NC(=NC/1=O)NS(=O)(=O)c1ccc(N)cc1
InChI:   InChI=1/C17H13BrN4O4S/c18-11-3-1-10(2-4-11)15(23)9-14-16(24)21-17(20-14)22-27(25,26)13-7-5-12(19)6-8-13/h1-9H,19H2,(H2,20,21,22,24)/b14-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.285 g/mol  logS: -5.76409  SlogP: 1.5622  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0669999  Sterimol/B1: 2.82309  Sterimol/B2: 4.414  Sterimol/B3: 5.21039
  Sterimol/B4: 5.54872  Sterimol/L: 18.9615 
 
 Surface and Volume Properties
  Accessible surface: 626.684  Positive charged surface: 278.379  Negative charged surface: 348.305  Volume: 342.25
  Hydrophobic surface: 377.218  Hydrophilic surface: 249.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.