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PUBCHEM-ZINC06145301

 MMsINC code: MMs03562524
Type: Neutral
Formula: C11H20N2O4S
SMILES:   S(CCC(NC(=O)N1CCOCC1)C(OC)=O)C
InChI:   InChI=1/C11H20N2O4S/c1-16-10(14)9(3-8-18-2)12-11(15)13-4-6-17-7-5-13/h9H,3-8H2,1-2H3,(H,12,15)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.357 g/mol  logS: -1.39164  SlogP: 0.3229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122274  Sterimol/B1: 2.14737  Sterimol/B2: 3.71549  Sterimol/B3: 3.90217
  Sterimol/B4: 10.0027  Sterimol/L: 13.783 
 
 Surface and Volume Properties
  Accessible surface: 527.25  Positive charged surface: 401.242  Negative charged surface: 126.008  Volume: 258.125
  Hydrophobic surface: 415.296  Hydrophilic surface: 111.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.