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PUBCHEM-ZINC05515628

 MMsINC code: MMs03294710
Type: Ionized
Formula: C6H19N2O3PS+2
SMILES:   S(P(O)(O)=O)C(C[NH2+]CCC[NH3+])C
InChI:   InChI=1/C6H17N2O3PS/c1-6(13-12(9,10)11)5-8-4-2-3-7/h6,8H,2-5,7H2,1H3,(H2,9,10,11)/p+2/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-48.5207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.269 g/mol  logS: 0.03668  SlogP: -2.674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597932  Sterimol/B1: 2.43853  Sterimol/B2: 2.75971  Sterimol/B3: 3.25772
  Sterimol/B4: 6.72747  Sterimol/L: 14.051 
 
 Surface and Volume Properties
  Accessible surface: 463.457  Positive charged surface: 344.622  Negative charged surface: 118.835  Volume: 208.25
  Hydrophobic surface: 181.948  Hydrophilic surface: 281.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03294709
PUBCHEM-ZINC05515628