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PUBCHEM-ZINC05996312

 MMsINC code: MMs03480286
Type: Ionized
Formula: C7H21N2O3PS+2
SMILES:   S(P(O)(O)=O)CC[NH2+]CCCC[NH2+]C
InChI:   InChI=1/C7H19N2O3PS/c1-8-4-2-3-5-9-6-7-14-13(10,11)12/h8-9H,2-7H2,1H3,(H2,10,11,12)/p+2

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Potential Energy
Epot(MMFF94)=-54.5405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.296 g/mol  logS: 0.08654  SlogP: -2.7211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407894  Sterimol/B1: 2.77532  Sterimol/B2: 3.60142  Sterimol/B3: 3.70711
  Sterimol/B4: 4.32851  Sterimol/L: 17.094 
 
 Surface and Volume Properties
  Accessible surface: 503.523  Positive charged surface: 386.686  Negative charged surface: 116.837  Volume: 228.75
  Hydrophobic surface: 238.651  Hydrophilic surface: 264.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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:


MMs03480285
PUBCHEM-ZINC05996312