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ENAMINE-ZINC03248545

 MMsINC code: MMs01329279
Type: Neutral
Formula: C15H21NO5S
SMILES:   S(=O)(=O)(NCC(OCC(=O)C(C)(C)C)=O)c1ccc(cc1)C
InChI:   InChI=1/C15H21NO5S/c1-11-5-7-12(8-6-11)22(19,20)16-9-14(18)21-10-13(17)15(2,3)4/h5-8,16H,9-10H2,1-4H3

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Potential Energy
Epot(MMFF94)=41.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.401 g/mol  logS: -3.04897  SlogP: 1.43172  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0533358  Sterimol/B1: 2.34825  Sterimol/B2: 3.15956  Sterimol/B3: 4.11209
  Sterimol/B4: 7.70733  Sterimol/L: 17.5556 
 
 Surface and Volume Properties
  Accessible surface: 591.794  Positive charged surface: 340.86  Negative charged surface: 250.934  Volume: 301.125
  Hydrophobic surface: 384.83  Hydrophilic surface: 206.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.