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PUBCHEM-ZINC06031646

 MMsINC code: MMs03504247
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0018 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: 0.166575  Sterimol/B1: 2.38976  Sterimol/B2: 3.77077  Sterimol/B3: 4.14556
  Sterimol/B4: 4.18647  Sterimol/L: 9.9285 
 
 Surface and Volume Properties
  Accessible surface: 325.099  Positive charged surface: 169.789  Negative charged surface: 155.309  Volume: 140.875
  Hydrophobic surface: 169.476  Hydrophilic surface: 155.623
 
 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


MMs03504248
PUBCHEM-ZINC06031646