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NCID-ZINC04962150

 MMsINC code: MMs02418820
Type: Ionized
Formula: C14H22NO6S+
SMILES:   S(OC1C(O)C([NH3+])C(OC1OC)C)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C14H21NO6S/c1-8-4-6-10(7-5-8)22(17,18)21-13-12(16)11(15)9(2)20-14(13)19-3/h4-7,9,11-14,16H,15H2,1-3H3/p+1/t9-,11+,12+,13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=49.3231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.397 g/mol  logS: -2.36054  SlogP: -0.56848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139788  Sterimol/B1: 2.43201  Sterimol/B2: 4.51235  Sterimol/B3: 5.48556
  Sterimol/B4: 6.37678  Sterimol/L: 15.1523 
 
 Surface and Volume Properties
  Accessible surface: 543.17  Positive charged surface: 369.398  Negative charged surface: 173.773  Volume: 297.75
  Hydrophobic surface: 387.011  Hydrophilic surface: 156.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02418819
NCID-ZINC04962150