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CHEMSTAR-ZINC03158399

 MMsINC code: MMs01084805
Type: Ionized
Formula: C9H18NO6S-
SMILES:   S(=O)(=O)([O-])CCCNC(=O)C(O)C(CO)(C)C
InChI:   InChI=1/C9H19NO6S/c1-9(2,6-11)7(12)8(13)10-4-3-5-17(14,15)16/h7,11-12H,3-6H2,1-2H3,(H,10,13)(H,14,15,16)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=25.9851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.31 g/mol  logS: -0.25718  SlogP: -1.5827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1185  Sterimol/B1: 2.48432  Sterimol/B2: 2.98653  Sterimol/B3: 4.5553
  Sterimol/B4: 4.97744  Sterimol/L: 14.1214 
 
 Surface and Volume Properties
  Accessible surface: 463.153  Positive charged surface: 262.68  Negative charged surface: 200.474  Volume: 230.625
  Hydrophobic surface: 208.687  Hydrophilic surface: 254.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01084804
CHEMSTAR-ZINC03158399