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ENAMINE-ZINC02655733

 MMsINC code: MMs01278754
Type: Neutral
Formula: C13H17NO6S
SMILES:   S(=O)(=O)(NCCCC(O)=O)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C13H17NO6S/c1-2-20-13(17)10-5-7-11(8-6-10)21(18,19)14-9-3-4-12(15)16/h5-8,14H,2-4,9H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=12.1755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.346 g/mol  logS: -2.01133  SlogP: 1.0064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056824  Sterimol/B1: 2.86981  Sterimol/B2: 3.62936  Sterimol/B3: 3.85899
  Sterimol/B4: 8.02057  Sterimol/L: 16.8074 
 
 Surface and Volume Properties
  Accessible surface: 562.78  Positive charged surface: 339.486  Negative charged surface: 223.294  Volume: 275.375
  Hydrophobic surface: 317.573  Hydrophilic surface: 245.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01278755
ENAMINE-ZINC02655733