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NCID-ZINC01652480

 MMsINC code: MMs02291707
Type: Neutral
Formula: C16H21NO6S
SMILES:   S(=O)(=O)(N1CC2OC(OC2C1C(OC)=O)(C)C)c1ccc(cc1)C
InChI:   InChI=1/C16H21NO6S/c1-10-5-7-11(8-6-10)24(19,20)17-9-12-14(13(17)15(18)21-4)23-16(2,3)22-12/h5-8,12-14H,9H2,1-4H3/t12-,13+,14-/m0/s1

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Potential Energy
Epot(MMFF94)=79.3527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.411 g/mol  logS: -3.47387  SlogP: 1.06102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272497  Sterimol/B1: 2.68633  Sterimol/B2: 3.59331  Sterimol/B3: 6.8532
  Sterimol/B4: 6.86588  Sterimol/L: 14.3638 
 
 Surface and Volume Properties
  Accessible surface: 557.552  Positive charged surface: 368.672  Negative charged surface: 188.879  Volume: 313.75
  Hydrophobic surface: 431.365  Hydrophilic surface: 126.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.