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PUBCHEM-ZINC02041519

 MMsINC code: MMs02863187
Type: Neutral
Formula: C5H10N2O3S
SMILES:   S(C(NC(=O)N)C(OC)=O)C
InChI:   InChI=1/C5H10N2O3S/c1-10-4(8)3(11-2)7-5(6)9/h3H,1-2H3,(H3,6,7,9)/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.31743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.212 g/mol  logS: -0.9911  SlogP: -0.4832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153176  Sterimol/B1: 2.46489  Sterimol/B2: 3.03039  Sterimol/B3: 3.89146
  Sterimol/B4: 5.84388  Sterimol/L: 10.1273 
 
 Surface and Volume Properties
  Accessible surface: 365.816  Positive charged surface: 234.113  Negative charged surface: 131.703  Volume: 154.5
  Hydrophobic surface: 173.558  Hydrophilic surface: 192.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.