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PUBCHEM-ZINC04194756

 MMsINC code: MMs03098150
Type: Ionized
Formula: C8H12N3O5S-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.266 g/mol  logS: -1.353  SlogP: -3.9853  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0169762  Sterimol/B1: 2.45857  Sterimol/B2: 3.11261  Sterimol/B3: 3.67047
  Sterimol/B4: 4.17931  Sterimol/L: 17.946 
 
 Surface and Volume Properties
  Accessible surface: 491.517  Positive charged surface: 277.651  Negative charged surface: 213.867  Volume: 219.375
  Hydrophobic surface: 182.067  Hydrophilic surface: 309.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03098149
PUBCHEM-ZINC04194756