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ENAMINE-ZINC06497065

 MMsINC code: MMs01663968
Type: Neutral
Formula: C12H15NO4S
SMILES:   s1cccc1C(=O)CCC(OCC(=O)NCC)=O
InChI:   InChI=1/C12H15NO4S/c1-2-13-11(15)8-17-12(16)6-5-9(14)10-4-3-7-18-10/h3-4,7H,2,5-6,8H2,1H3,(H,13,15)

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Potential Energy
Epot(MMFF94)=27.2409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.321 g/mol  logS: -2.16825  SlogP: 1.3903  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00945768  Sterimol/B1: 2.37537  Sterimol/B2: 2.37587  Sterimol/B3: 3.38254
  Sterimol/B4: 4.08449  Sterimol/L: 19.4499 
 
 Surface and Volume Properties
  Accessible surface: 526.164  Positive charged surface: 313.665  Negative charged surface: 212.5  Volume: 247.625
  Hydrophobic surface: 375.178  Hydrophilic surface: 150.986
 
 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.