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NCID-ZINC04706555

 MMsINC code: MMs02395101
Type: Neutral
Formula: C11H21NO5S
SMILES:   SCCNCC(O)C1OC2OC(OC2C1O)(C)C
InChI:   InChI=1/C11H21NO5S/c1-11(2)16-9-7(14)8(15-10(9)17-11)6(13)5-12-3-4-18/h6-10,12-14,18H,3-5H2,1-2H3/t6-,7-,8+,9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=97.4125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.357 g/mol  logS: -1.25757  SlogP: -0.896  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0885971  Sterimol/B1: 2.41827  Sterimol/B2: 3.52304  Sterimol/B3: 3.77432
  Sterimol/B4: 6.60724  Sterimol/L: 15.4531 
 
 Surface and Volume Properties
  Accessible surface: 495.234  Positive charged surface: 356.01  Negative charged surface: 139.225  Volume: 255.625
  Hydrophobic surface: 303.842  Hydrophilic surface: 191.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.