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PUBCHEM-ZINC05887322

 MMsINC code: MMs03429678
Type: Neutral
Formula: C5H12N2OS
SMILES:   SC(C(N)C(=O)N)(C)C
InChI:   InChI=1/C5H12N2OS/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H2,7,8)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=48.5291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.23 g/mol  logS: -1.20334  SlogP: -0.4926  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.388745  Sterimol/B1: 2.19459  Sterimol/B2: 3.39896  Sterimol/B3: 3.43575
  Sterimol/B4: 5.74487  Sterimol/L: 8.89753 
 
 Surface and Volume Properties
  Accessible surface: 312.393  Positive charged surface: 190.545  Negative charged surface: 121.848  Volume: 141.125
  Hydrophobic surface: 105.231  Hydrophilic surface: 207.162
 
 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.