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PUBCHEM-ZINC06066790

 MMsINC code: MMs03519699
Type: Neutral
Formula: C5H8N2O3S
SMILES:   S1CC(N(N=O)C1C)C(O)=O
InChI:   InChI=1/C5H8N2O3S/c1-3-7(6-10)4(2-11-3)5(8)9/h3-4H,2H2,1H3,(H,8,9)/t3-,4+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.196 g/mol  logS: -1.13533  SlogP: 0.5158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316426  Sterimol/B1: 2.06975  Sterimol/B2: 3.88338  Sterimol/B3: 4.2462
  Sterimol/B4: 4.31107  Sterimol/L: 8.95343 
 
 Surface and Volume Properties
  Accessible surface: 325.677  Positive charged surface: 164.532  Negative charged surface: 161.145  Volume: 141.625
  Hydrophobic surface: 172.608  Hydrophilic surface: 153.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03519700
PUBCHEM-ZINC06066790