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PUBCHEM-ZINC05925451

 MMsINC code: MMs03446185
Type: Neutral
Formula: C10H22N2O3S
SMILES:   S(=O)(=[NH])(C(CC)C)CCC(N)C(OCC)=O
InChI:   InChI=1/C10H22N2O3S/c1-4-8(3)16(12,14)7-6-9(11)10(13)15-5-2/h8-9,12H,4-7,11H2,1-3H3/t8-,9-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=52.0951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.363 g/mol  logS: -1.31582  SlogP: 0.5477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542003  Sterimol/B1: 2.06737  Sterimol/B2: 2.89932  Sterimol/B3: 3.93484
  Sterimol/B4: 6.8984  Sterimol/L: 15.1375 
 
 Surface and Volume Properties
  Accessible surface: 500.405  Positive charged surface: 350.889  Negative charged surface: 149.516  Volume: 244.625
  Hydrophobic surface: 297.762  Hydrophilic surface: 202.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.