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NCID-ZINC01554595

 MMsINC code: MMs02218987
Type: Ionized
Formula: C7H21N2O3PS+2
SMILES:   S(P(O)(O)=O)CCC[NH2+]CCC[NH2+]C
InChI:   InChI=1/C7H19N2O3PS/c1-8-4-2-5-9-6-3-7-14-13(10,11)12/h8-9H,2-7H2,1H3,(H2,10,11,12)/p+2

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Potential Energy
Epot(MMFF94)=-58.0841 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: 0.0363009  Sterimol/B1: 2.77661  Sterimol/B2: 3.53092  Sterimol/B3: 3.64699
  Sterimol/B4: 4.40932  Sterimol/L: 17.0445 
 
 Surface and Volume Properties
  Accessible surface: 506.012  Positive charged surface: 389.344  Negative charged surface: 116.668  Volume: 232.5
  Hydrophobic surface: 236.739  Hydrophilic surface: 269.273
 
 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:


MMs02218986
NCID-ZINC01554595