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PUBCHEM-ZINC05847091

 MMsINC code: MMs03414325
Type: Neutral
Formula: C8H19N4O4S+
SMILES:   S(O)(=O)(=O)CC(O)CN1CC[N+](CC1)=C(N)N
InChI:   InChI=1/C8H18N4O4S/c9-8(10)12-3-1-11(2-4-12)5-7(13)6-17(14,15)16/h7,13H,1-6H2,(H4,9,10,14,15,16)/p+1/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.43652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.33 g/mol  logS: 0.35456  SlogP: -3.7291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627308  Sterimol/B1: 2.92324  Sterimol/B2: 3.04272  Sterimol/B3: 3.51996
  Sterimol/B4: 4.81783  Sterimol/L: 15.5904 
 
 Surface and Volume Properties
  Accessible surface: 474.509  Positive charged surface: 346.056  Negative charged surface: 128.454  Volume: 228
  Hydrophobic surface: 198.477  Hydrophilic surface: 276.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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.