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PUBCHEM-ZINC05134851

 MMsINC code: MMs03209821
Type: Neutral
Formula: C4H6N2O3S
SMILES:   S1CC(N(N=O)C1)C(O)=O
InChI:   InChI=1/C4H6N2O3S/c7-4(8)3-1-10-2-6(3)5-9/h3H,1-2H2,(H,7,8)/t3-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.169 g/mol  logS: -0.63289  SlogP: 0.1273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176877  Sterimol/B1: 2.61298  Sterimol/B2: 2.99069  Sterimol/B3: 3.00997
  Sterimol/B4: 5.58664  Sterimol/L: 9.0752 
 
 Surface and Volume Properties
  Accessible surface: 305.219  Positive charged surface: 149.408  Negative charged surface: 155.811  Volume: 124.625
  Hydrophobic surface: 157.189  Hydrophilic surface: 148.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03209822
PUBCHEM-ZINC05134851