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PUBCHEM-ZINC06090992

 MMsINC code: MMs03536955
Type: Neutral
Formula: C5H7N2O5PS
SMILES:   S(P(O)(O)=O)CC1=CNC(=O)NC1=O
InChI:   InChI=1/C5H7N2O5PS/c8-4-3(1-6-5(9)7-4)2-14-13(10,11)12/h1H,2H2,(H2,10,11,12)(H2,6,7,8,9)

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Potential Energy
Epot(MMFF94)=-87.6198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.16 g/mol  logS: -0.85692  SlogP: -1.5346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190263  Sterimol/B1: 2.25553  Sterimol/B2: 3.0556  Sterimol/B3: 4.0807
  Sterimol/B4: 4.60373  Sterimol/L: 11.1887 
 
 Surface and Volume Properties
  Accessible surface: 371.74  Positive charged surface: 183.743  Negative charged surface: 187.997  Volume: 169
  Hydrophobic surface: 52.3089  Hydrophilic surface: 319.4311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.