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PUBCHEM-ZINC05781684

 MMsINC code: MMs03383614
Type: Neutral
Formula: C11H14N2O4S
SMILES:   s1ccc(C(=O)N)c1NC(=O)COC(=O)CCC
InChI:   InChI=1/C11H14N2O4S/c1-2-3-9(15)17-6-8(14)13-11-7(10(12)16)4-5-18-11/h4-5H,2-3,6H2,1H3,(H2,12,16)(H,13,14)

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Potential Energy
Epot(MMFF94)=33.2769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.309 g/mol  logS: -2.93662  SlogP: 1.1288  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00941152  Sterimol/B1: 2.37535  Sterimol/B2: 2.37632  Sterimol/B3: 4.24688
  Sterimol/B4: 4.48398  Sterimol/L: 17.0068 
 
 Surface and Volume Properties
  Accessible surface: 495.295  Positive charged surface: 299.771  Negative charged surface: 195.524  Volume: 240.375
  Hydrophobic surface: 299.645  Hydrophilic surface: 195.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.