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PUBCHEM-ZINC05134852

 MMsINC code: MMs03209824
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3607 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: 0.410467  Sterimol/B1: 2.94017  Sterimol/B2: 3.84791  Sterimol/B3: 3.96789
  Sterimol/B4: 5.11968  Sterimol/L: 8.68247 
 
 Surface and Volume Properties
  Accessible surface: 320.966  Positive charged surface: 143.821  Negative charged surface: 177.145  Volume: 144
  Hydrophobic surface: 185.236  Hydrophilic surface: 135.73
 
 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:


MMs03209823
PUBCHEM-ZINC05134852