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NCID-ZINC01652481

 MMsINC code: MMs02291708
Type: Neutral
Formula: C15H21NO5S
SMILES:   S(=O)(=O)(N1CC2OC(OC2C1CO)(C)C)c1ccc(cc1)C
InChI:   InChI=1/C15H21NO5S/c1-10-4-6-11(7-5-10)22(18,19)16-8-13-14(12(16)9-17)21-15(2,3)20-13/h4-7,12-14,17H,8-9H2,1-3H3/t12-,13+,14-/m0/s1

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Potential Energy
Epot(MMFF94)=89.0452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.401 g/mol  logS: -2.86316  SlogP: 0.88032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132783  Sterimol/B1: 3.20059  Sterimol/B2: 3.67767  Sterimol/B3: 4.33977
  Sterimol/B4: 7.65447  Sterimol/L: 14.3382 
 
 Surface and Volume Properties
  Accessible surface: 538.97  Positive charged surface: 347.736  Negative charged surface: 191.234  Volume: 294.375
  Hydrophobic surface: 390.598  Hydrophilic surface: 148.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.