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ASINEX-ZINC03040324

 MMsINC code: MMs00284076
Type: Ionized
Formula: C11H21NO5S
SMILES:   S(=O)(=O)([O-])CCC[N+](CC(O)COCC#C)(C)C
InChI:   InChI=1/C11H21NO5S/c1-4-7-17-10-11(13)9-12(2,3)6-5-8-18(14,15)16/h1,11,13H,5-10H2,2-3H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=42.7228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.357 g/mol  logS: -0.51064  SlogP: -0.991192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593506  Sterimol/B1: 2.08578  Sterimol/B2: 2.98542  Sterimol/B3: 4.0468
  Sterimol/B4: 4.87257  Sterimol/L: 18.7082 
 
 Surface and Volume Properties
  Accessible surface: 530.09  Positive charged surface: 318.96  Negative charged surface: 211.131  Volume: 264.625
  Hydrophobic surface: 314.204  Hydrophilic surface: 215.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 1
  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:


MMs00284075
ASINEX-ZINC03040324