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NCID-ZINC05639493

 MMsINC code: MMs02481310
Type: Neutral
Formula: C12H23NO7S
SMILES:   S1C(C)(C)C(NC1C(O)C(O)C(O)C(O)CO)C(OC)=O
InChI:   InChI=1/C12H23NO7S/c1-12(2)9(11(19)20-3)13-10(21-12)8(18)7(17)6(16)5(15)4-14/h5-10,13-18H,4H2,1-3H3/t5-,6-,7-,8-,9+,10-/m1/s1

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Potential Energy
Epot(MMFF94)=139.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.382 g/mol  logS: -0.42882  SlogP: -2.595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694881  Sterimol/B1: 2.35985  Sterimol/B2: 2.61001  Sterimol/B3: 4.16781
  Sterimol/B4: 6.98889  Sterimol/L: 17.1151 
 
 Surface and Volume Properties
  Accessible surface: 534.708  Positive charged surface: 388.859  Negative charged surface: 145.849  Volume: 286.5
  Hydrophobic surface: 271.289  Hydrophilic surface: 263.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.