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PUBCHEM-ZINC06019750

 MMsINC code: MMs03494982
Type: Ionized
Formula: C11H20NO7S-
SMILES:   S(CCC(NC1(OC(CO)C(O)C1O)CO)C(=O)[O-])C
InChI:   InChI=1/C11H21NO7S/c1-20-3-2-6(10(17)18)12-11(5-14)9(16)8(15)7(4-13)19-11/h6-9,12-16H,2-5H2,1H3,(H,17,18)/p-1/t6-,7-,8-,9+,11-/m1/s1

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Potential Energy
Epot(MMFF94)=76.8714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.347 g/mol  logS: -0.3447  SlogP: -3.7509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250339  Sterimol/B1: 3.20346  Sterimol/B2: 3.99837  Sterimol/B3: 4.2485
  Sterimol/B4: 7.73222  Sterimol/L: 12.1285 
 
 Surface and Volume Properties
  Accessible surface: 496.595  Positive charged surface: 288.174  Negative charged surface: 208.421  Volume: 266.375
  Hydrophobic surface: 247.087  Hydrophilic surface: 249.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 2  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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Parent related molecule:


MMs03494981
PUBCHEM-ZINC06019750