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PUBCHEM-ZINC05157183

 MMsINC code: MMs03213643
Type: Ionized
Formula: C5H7N2O4S-
SMILES:   S1CC(N(N=O)C1CO)C(=O)[O-]
InChI:   InChI=1/C5H8N2O4S/c8-1-4-7(6-11)3(2-12-4)5(9)10/h3-4,8H,1-2H2,(H,9,10)/p-1/t3-,4+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.187 g/mol  logS: -0.86603  SlogP: -1.8465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.410421  Sterimol/B1: 2.94068  Sterimol/B2: 3.84897  Sterimol/B3: 3.9673
  Sterimol/B4: 5.11936  Sterimol/L: 8.68262 
 
 Surface and Volume Properties
  Accessible surface: 323.505  Positive charged surface: 146.518  Negative charged surface: 176.987  Volume: 144.125
  Hydrophobic surface: 186.213  Hydrophilic surface: 137.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03213642
PUBCHEM-ZINC05157183