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PUBCHEM-ZINC02855812

 MMsINC code: MMs02940971
Type: Neutral
Formula: C17H15BrN6O4S3
SMILES:   Brc1ccc(S(=O)(=O)NNC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1
InChI:   InChI=1/C17H15BrN6O4S3/c18-12-2-6-15(7-3-12)31(27,28)24-22-17(29)21-13-4-8-14(9-5-13)30(25,26)23-16-19-10-1-11-20-16/h1-11,24H,(H,19,20,23)(H2,21,22,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.447 g/mol  logS: -6.74697  SlogP: 2.2198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398286  Sterimol/B1: 2.54799  Sterimol/B2: 3.19238  Sterimol/B3: 4.02929
  Sterimol/B4: 7.95243  Sterimol/L: 21.2925 
 
 Surface and Volume Properties
  Accessible surface: 723.414  Positive charged surface: 312.474  Negative charged surface: 410.941  Volume: 400.625
  Hydrophobic surface: 442.628  Hydrophilic surface: 280.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.