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PUBCHEM-ZINC04194756

 MMsINC code: MMs03098149
Type: Neutral
Formula: C8H13N3O5S
SMILES:   SCC(=O)NCC(=O)NCC(=O)NCC(O)=O
InChI:   InChI=1/C8H13N3O5S/c12-5(2-10-7(14)4-17)9-1-6(13)11-3-8(15)16/h17H,1-4H2,(H,9,12)(H,10,14)(H,11,13)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.274 g/mol  logS: -1.09255  SlogP: -2.6506  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00985903  Sterimol/B1: 2.37522  Sterimol/B2: 2.37526  Sterimol/B3: 2.72764
  Sterimol/B4: 3.90188  Sterimol/L: 19.2599 
 
 Surface and Volume Properties
  Accessible surface: 492.445  Positive charged surface: 314.278  Negative charged surface: 178.167  Volume: 218.125
  Hydrophobic surface: 175.406  Hydrophilic surface: 317.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03098150
PUBCHEM-ZINC04194756