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PUBCHEM-ZINC02165895

 MMsINC code: MMs02878837
Type: Neutral
Formula: C7H14N2O2S
SMILES:   S(CCC(NC(=O)C)C(=O)N)C
InChI:   InChI=1/C7H14N2O2S/c1-5(10)9-6(7(8)11)3-4-12-2/h6H,3-4H2,1-2H3,(H2,8,11)(H,9,10)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=23.3671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.267 g/mol  logS: -1.24268  SlogP: -0.2705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855398  Sterimol/B1: 2.24659  Sterimol/B2: 2.93133  Sterimol/B3: 3.31124
  Sterimol/B4: 7.71452  Sterimol/L: 11.8272 
 
 Surface and Volume Properties
  Accessible surface: 411.053  Positive charged surface: 252.117  Negative charged surface: 158.935  Volume: 181.375
  Hydrophobic surface: 229.558  Hydrophilic surface: 181.495
 
 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.