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PUBCHEM-ZINC05784644

 MMsINC code: MMs03384910
Type: Neutral
Formula: C7H18N2O4PS-
SMILES:   S([O-])(#N)(CCCC)CCC(P(O)(O)=O)N
InChI:   InChI=1/C7H20N2O4PS/c1-2-3-5-15(9,13)6-4-7(8)14(10,11)12/h7H,2-6,8-9H2,1H3,(H2,10,11,12)/q-1/t7-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=163.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.271 g/mol  logS: -0.00405  SlogP: -1.163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882674  Sterimol/B1: 2.8369  Sterimol/B2: 3.66937  Sterimol/B3: 4.03618
  Sterimol/B4: 4.76006  Sterimol/L: 14.2187 
 
 Surface and Volume Properties
  Accessible surface: 469.109  Positive charged surface: 321.125  Negative charged surface: 147.984  Volume: 225.375
  Hydrophobic surface: 192.685  Hydrophilic surface: 276.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.