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MAYBRIDGE-ZINC03806060

 MMsINC code: MMs02162266
Type: Ionized
Formula: C10H18NO6S-
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)/p-1/t4-,5-,6+,7+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=76.3197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.321 g/mol  logS: -0.47948  SlogP: -3.379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106076  Sterimol/B1: 2.40875  Sterimol/B2: 3.30853  Sterimol/B3: 4.80345
  Sterimol/B4: 5.83429  Sterimol/L: 14.1049 
 
 Surface and Volume Properties
  Accessible surface: 460.548  Positive charged surface: 292.331  Negative charged surface: 168.217  Volume: 242.875
  Hydrophobic surface: 191.26  Hydrophilic surface: 269.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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:


MMs02162265
MAYBRIDGE-ZINC03806060