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NCID-ZINC01711129

 MMsINC code: MMs02338238
Type: Ionized
Formula: C8H16NO6S-
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)/p-1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=23.6928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.283 g/mol  logS: -0.05541  SlogP: -1.9728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137971  Sterimol/B1: 2.37046  Sterimol/B2: 3.08761  Sterimol/B3: 4.03798
  Sterimol/B4: 5.51464  Sterimol/L: 12.9929 
 
 Surface and Volume Properties
  Accessible surface: 437.129  Positive charged surface: 236.728  Negative charged surface: 200.401  Volume: 211.875
  Hydrophobic surface: 183.676  Hydrophilic surface: 253.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs02338237
NCID-ZINC01711129