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PUBCHEM-ZINC04507541

 MMsINC code: MMs03126690
Type: Neutral
Formula: C5H12N2O2S
SMILES:   S(CCC(N)C(=O)NO)C
InChI:   InChI=1/C5H12N2O2S/c1-10-3-2-4(6)5(8)7-9/h4,9H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=49.0397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.229 g/mol  logS: -0.5575  SlogP: -0.4278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653683  Sterimol/B1: 2.78991  Sterimol/B2: 2.90681  Sterimol/B3: 3.03088
  Sterimol/B4: 4.55369  Sterimol/L: 12.5895 
 
 Surface and Volume Properties
  Accessible surface: 365.761  Positive charged surface: 231.9  Negative charged surface: 133.861  Volume: 152.125
  Hydrophobic surface: 154.173  Hydrophilic surface: 211.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.