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PUBCHEM-ZINC05134852

 MMsINC code: MMs03209823
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3775 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: 0.237603  Sterimol/B1: 2.34606  Sterimol/B2: 2.99719  Sterimol/B3: 3.98122
  Sterimol/B4: 5.21228  Sterimol/L: 9.60297 
 
 Surface and Volume Properties
  Accessible surface: 338.765  Positive charged surface: 203.011  Negative charged surface: 135.754  Volume: 149.75
  Hydrophobic surface: 178.321  Hydrophilic surface: 160.444
 
 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


MMs03209824
PUBCHEM-ZINC05134852