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PUBCHEM-ZINC05962390

 MMsINC code: MMs03462656
Type: Neutral
Formula: C7H16N2O2S
SMILES:   S(C(C(N)C(O)=O)(C)C)CCN
InChI:   InChI=1/C7H16N2O2S/c1-7(2,12-4-3-8)5(9)6(10)11/h5H,3-4,8-9H2,1-2H3,(H,10,11)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=53.9598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.283 g/mol  logS: -0.6154  SlogP: -0.1312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11633  Sterimol/B1: 1.969  Sterimol/B2: 3.71082  Sterimol/B3: 3.79979
  Sterimol/B4: 4.71595  Sterimol/L: 12.4254 
 
 Surface and Volume Properties
  Accessible surface: 389.02  Positive charged surface: 272.818  Negative charged surface: 116.202  Volume: 183.875
  Hydrophobic surface: 142.075  Hydrophilic surface: 246.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03462657
PUBCHEM-ZINC05962390