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ENAMINE-ZINC03281324

 MMsINC code: MMs01348061
Type: Neutral
Formula: C13H11Br2N3O5S
SMILES:   Brc1cc(sc1Br)C(OCC(=O)C=1C(=O)N(C)C(=O)N(C)C=1N)=O
InChI:   InChI=1/C13H11Br2N3O5S/c1-17-10(16)8(11(20)18(2)13(17)22)6(19)4-23-12(21)7-3-5(14)9(15)24-7/h3H,4,16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.121 g/mol  logS: -5.06291  SlogP: 1.6931  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0078397  Sterimol/B1: 2.52308  Sterimol/B2: 2.6382  Sterimol/B3: 2.90104
  Sterimol/B4: 6.79417  Sterimol/L: 18.083 
 
 Surface and Volume Properties
  Accessible surface: 600.101  Positive charged surface: 285.317  Negative charged surface: 314.784  Volume: 325.625
  Hydrophobic surface: 422.881  Hydrophilic surface: 177.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.