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PUBCHEM-ZINC06855231

 MMsINC code: MMs03875051
Type: Ionized
Formula: C8H20N3O3S+
SMILES:   S(=O)(=O)([O-])CC[NH+]1CCN(CC1)CC[NH3+]
InChI:   InChI=1/C8H19N3O3S/c9-1-2-10-3-5-11(6-4-10)7-8-15(12,13)14/h1-9H2,(H,12,13,14)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.332 g/mol  logS: 0.73019  SlogP: -4.026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562604  Sterimol/B1: 2.39306  Sterimol/B2: 2.85179  Sterimol/B3: 3.49138
  Sterimol/B4: 4.81603  Sterimol/L: 15.0664 
 
 Surface and Volume Properties
  Accessible surface: 453.564  Positive charged surface: 337.489  Negative charged surface: 116.075  Volume: 220.125
  Hydrophobic surface: 232.024  Hydrophilic surface: 221.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 2
  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:


MMs03875050
PUBCHEM-ZINC06855231