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ENAMINE-ZINC03510987

MMsINC code: MMs01482848

Type: Neutral
Formula: C11H13NO5S
SMILES:   s1ccc(C)c1C(OCC(=O)NC(OCC)=O)=O
InChI:   InChI=1/C11H13NO5S/c1-3-16-11(15)12-8(13)6-17-10(14)9-7(2)4-5-18-9/h4-5H,3,6H2,1-2H3,(H,12,13,15)

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Potential Energy
Epot(MMFF94)=30.6421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.293 g/mol  logS: -2.69766  SlogP: 1.48602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00890136  Sterimol/B1: 2.37617  Sterimol/B2: 2.51151  Sterimol/B3: 3.27521
  Sterimol/B4: 4.84594  Sterimol/L: 17.9487 
 
 Surface and Volume Properties
  Accessible surface: 505.078  Positive charged surface: 299.17  Negative charged surface: 205.907  Volume: 235.875
  Hydrophobic surface: 351.708  Hydrophilic surface: 153.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.