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ENAMINE-ZINC03886533

 MMsINC code: MMs01527938
Type: Neutral
Formula: C15H21NO5S
SMILES:   S(=O)(=O)(N1CC(O)CC1C(O)=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C15H21NO5S/c1-15(2,3)10-4-6-12(7-5-10)22(20,21)16-9-11(17)8-13(16)14(18)19/h4-7,11,13,17H,8-9H2,1-3H3,(H,18,19)/t11-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=86.4783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.401 g/mol  logS: -3.46193  SlogP: 1.1926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121039  Sterimol/B1: 3.9307  Sterimol/B2: 4.42903  Sterimol/B3: 4.50835
  Sterimol/B4: 4.55524  Sterimol/L: 14.2341 
 
 Surface and Volume Properties
  Accessible surface: 531.456  Positive charged surface: 340.826  Negative charged surface: 190.63  Volume: 291.5
  Hydrophobic surface: 307.433  Hydrophilic surface: 224.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01527939
ENAMINE-ZINC03886533