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PUBCHEM-ZINC05487899

 MMsINC code: MMs03283690
Type: Ionized
Formula: C10H13N2O5PS-2
SMILES:   S1CCNC1c1c([O-])c([nH+]cc1COP(=O)([O-])[O-])C
InChI:   InChI=1/C10H15N2O5PS/c1-6-9(13)8(10-11-2-3-19-10)7(4-12-6)5-17-18(14,15)16/h4,10-11,13H,2-3,5H2,1H3,(H2,14,15,16)/p-2/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=-4.10455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.263 g/mol  logS: -0.77783  SlogP: -1.07508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740784  Sterimol/B1: 2.02861  Sterimol/B2: 3.07255  Sterimol/B3: 3.68532
  Sterimol/B4: 9.19126  Sterimol/L: 13.0955 
 
 Surface and Volume Properties
  Accessible surface: 473.217  Positive charged surface: 253.469  Negative charged surface: 219.747  Volume: 242.875
  Hydrophobic surface: 230.21  Hydrophilic surface: 243.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 1
  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:


MMs03283689
PUBCHEM-ZINC05487899