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NCID-ZINC01666581

 MMsINC code: MMs02302772
Type: Neutral
Formula: C8H17NO6S
SMILES:   S(O)(=O)(=O)CCNC(=O)C(O)C(CO)(C)C
InChI:   InChI=1/C8H17NO6S/c1-8(2,5-10)6(11)7(12)9-3-4-16(13,14)15/h6,10-11H,3-5H2,1-2H3,(H,9,12)(H,13,14,15)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=30.7933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.291 g/mol  logS: 0.01611  SlogP: -2.1959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125242  Sterimol/B1: 2.57617  Sterimol/B2: 3.47178  Sterimol/B3: 4.31089
  Sterimol/B4: 4.89687  Sterimol/L: 13.5744 
 
 Surface and Volume Properties
  Accessible surface: 443.95  Positive charged surface: 266.821  Negative charged surface: 177.129  Volume: 213.875
  Hydrophobic surface: 177.545  Hydrophilic surface: 266.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02302773
NCID-ZINC01666581