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CHEMSTAR-ZINC03158398

 MMsINC code: MMs01084803
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-/m1/s1

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Potential Energy
Epot(MMFF94)=25.9854 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: 0.118508  Sterimol/B1: 2.85408  Sterimol/B2: 3.95884  Sterimol/B3: 4.00681
  Sterimol/B4: 4.17994  Sterimol/L: 14.1204 
 
 Surface and Volume Properties
  Accessible surface: 460.508  Positive charged surface: 261.393  Negative charged surface: 199.116  Volume: 230.5
  Hydrophobic surface: 206.084  Hydrophilic surface: 254.424
 
 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:


MMs01084802
CHEMSTAR-ZINC03158398