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NCID-ZINC05648683

 MMsINC code: MMs02483059
Type: Ionized
Formula: C9H18NO6S+
SMILES:   S(CC[NH3+])C1OC(C(OC)=O)C(O)C(O)C1O
InChI:   InChI=1/C9H17NO6S/c1-15-8(14)7-5(12)4(11)6(13)9(16-7)17-3-2-10/h4-7,9,11-13H,2-3,10H2,1H3/p+1/t4-,5-,6-,7-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=61.2983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.31 g/mol  logS: -0.22215  SlogP: -3.0579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751907  Sterimol/B1: 2.14644  Sterimol/B2: 3.06852  Sterimol/B3: 3.13843
  Sterimol/B4: 8.52934  Sterimol/L: 12.8364 
 
 Surface and Volume Properties
  Accessible surface: 483.289  Positive charged surface: 376.21  Negative charged surface: 107.08  Volume: 232.625
  Hydrophobic surface: 227.299  Hydrophilic surface: 255.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs02483058
NCID-ZINC05648683