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PUBCHEM-ZINC06066797

 MMsINC code: MMs03519708
Type: Neutral
Formula: C9H16N2O3S
SMILES:   S1CC(NC1C)C(=O)NCCC(OC)=O
InChI:   InChI=1/C9H16N2O3S/c1-6-11-7(5-15-6)9(13)10-4-3-8(12)14-2/h6-7,11H,3-5H2,1-2H3,(H,10,13)/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=28.0427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.304 g/mol  logS: -1.1688  SlogP: -0.2833  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0326601  Sterimol/B1: 2.55173  Sterimol/B2: 2.71942  Sterimol/B3: 3.26107
  Sterimol/B4: 4.74019  Sterimol/L: 16.7596 
 
 Surface and Volume Properties
  Accessible surface: 471.88  Positive charged surface: 342.644  Negative charged surface: 129.236  Volume: 215.375
  Hydrophobic surface: 304.494  Hydrophilic surface: 167.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.