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PUBCHEM-ZINC06483047

 MMsINC code: MMs03759430
Type: Neutral
Formula: C4H12N2O4PS-
SMILES:   S([O-])(#N)(CCC(P(O)(O)=O)N)C
InChI:   InChI=1/C4H14N2O4PS/c1-12(6,10)3-2-4(5)11(7,8)9/h4H,2-3,5-6H2,1H3,(H2,7,8,9)/q-1/t4-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=151.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.19 g/mol  logS: 1.04015  SlogP: -2.3333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165427  Sterimol/B1: 2.18766  Sterimol/B2: 3.72325  Sterimol/B3: 4.14843
  Sterimol/B4: 4.37329  Sterimol/L: 11.2434 
 
 Surface and Volume Properties
  Accessible surface: 380.747  Positive charged surface: 239.282  Negative charged surface: 141.466  Volume: 173.75
  Hydrophobic surface: 94.3675  Hydrophilic surface: 286.3795
 
 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.