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SIAL-ZINC04507476

 MMsINC code: MMs03916187
Type: Neutral
Formula: C14H21NO8S
SMILES:   SC1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1NC(=O)C
InChI:   InChI=1/C14H21NO8S/c1-6(16)15-11-13(22-9(4)19)12(21-8(3)18)10(23-14(11)24)5-20-7(2)17/h10-14,24H,5H2,1-4H3,(H,15,16)/t10-,11-,12+,13+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=74.0297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.387 g/mol  logS: -2.17773  SlogP: -0.4277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.255681  Sterimol/B1: 3.29589  Sterimol/B2: 4.95811  Sterimol/B3: 5.98345
  Sterimol/B4: 7.27776  Sterimol/L: 14.6691 
 
 Surface and Volume Properties
  Accessible surface: 605.181  Positive charged surface: 374.279  Negative charged surface: 230.901  Volume: 314.875
  Hydrophobic surface: 438.9  Hydrophilic surface: 166.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.