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PUBCHEM-ZINC05113460

 MMsINC code: MMs03201714
Type: Ionized
Formula: C4H15N2O3PS+2
SMILES:   S(P(O)(O)=O)CC([NH3+])CC[NH3+]
InChI:   InChI=1/C4H13N2O3PS/c5-2-1-4(6)3-11-10(7,8)9/h4H,1-3,5-6H2,(H2,7,8,9)/p+2/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-51.0279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.215 g/mol  logS: 0.43947  SlogP: -3.0154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1275  Sterimol/B1: 2.98066  Sterimol/B2: 3.64797  Sterimol/B3: 3.70999
  Sterimol/B4: 3.9545  Sterimol/L: 11.7954 
 
 Surface and Volume Properties
  Accessible surface: 391.767  Positive charged surface: 286.009  Negative charged surface: 105.758  Volume: 173.375
  Hydrophobic surface: 93.3692  Hydrophilic surface: 298.3978
 
 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:


MMs03201713
PUBCHEM-ZINC05113460