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MAYBRIDGE-ZINC04370172

 MMsINC code: MMs02172205
Type: Neutral
Formula: C10H19NO6S
SMILES:   S1C(C)(C)C(NC1C(O)C(O)C(O)CO)C(O)=O
InChI:   InChI=1/C10H19NO6S/c1-10(2)7(9(16)17)11-8(18-10)6(15)5(14)4(13)3-12/h4-8,11-15H,3H2,1-2H3,(H,16,17)/t4-,5-,6+,7+,8+/m1/s1

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Potential Energy
Epot(MMFF94)=99.5904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.329 g/mol  logS: -0.21903  SlogP: -2.0443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109658  Sterimol/B1: 2.39105  Sterimol/B2: 2.75805  Sterimol/B3: 4.17131
  Sterimol/B4: 6.08065  Sterimol/L: 14.7948 
 
 Surface and Volume Properties
  Accessible surface: 472.571  Positive charged surface: 305.068  Negative charged surface: 167.503  Volume: 242.875
  Hydrophobic surface: 165.721  Hydrophilic surface: 306.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02172206
MAYBRIDGE-ZINC04370172