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PUBCHEM-ZINC05157182

 MMsINC code: MMs03213640
Type: Neutral
Formula: C5H8N2O4S
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)/t3-,4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.195 g/mol  logS: -0.60558  SlogP: -0.5118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146359  Sterimol/B1: 2.57851  Sterimol/B2: 2.79358  Sterimol/B3: 3.47662
  Sterimol/B4: 5.85858  Sterimol/L: 10.451 
 
 Surface and Volume Properties
  Accessible surface: 344.402  Positive charged surface: 200.196  Negative charged surface: 144.206  Volume: 150.125
  Hydrophobic surface: 171.867  Hydrophilic surface: 172.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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


MMs03213641
PUBCHEM-ZINC05157182