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NCID-ZINC05844967

 MMsINC code: MMs02506446
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)=86.2497 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: 0.115972  Sterimol/B1: 2.60847  Sterimol/B2: 3.02904  Sterimol/B3: 5.02111
  Sterimol/B4: 6.91468  Sterimol/L: 15.542 
 
 Surface and Volume Properties
  Accessible surface: 538.065  Positive charged surface: 356.681  Negative charged surface: 181.383  Volume: 294.25
  Hydrophobic surface: 397.017  Hydrophilic surface: 141.048
 
 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.