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PUBCHEM-ZINC01906858

 MMsINC code: MMs02829257
Type: Neutral
Formula: C13H7Cl2N3O4S2
SMILES:   ClC1=C(Cl)C(=O)N(C1=O)c1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C13H7Cl2N3O4S2/c14-9-10(15)12(20)18(11(9)19)7-1-3-8(4-2-7)24(21,22)17-13-16-5-6-23-13/h1-6H,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.254 g/mol  logS: -5.31782  SlogP: 2.7241  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0846181  Sterimol/B1: 3.20413  Sterimol/B2: 3.5412  Sterimol/B3: 4.26905
  Sterimol/B4: 6.63981  Sterimol/L: 15.2974 
 
 Surface and Volume Properties
  Accessible surface: 546.221  Positive charged surface: 198.43  Negative charged surface: 347.791  Volume: 292.5
  Hydrophobic surface: 360.705  Hydrophilic surface: 185.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.