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ASINEX-ZINC03040324

 MMsINC code: MMs00284075
Type: Neutral
Formula: C11H22NO5S+
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/p+1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=76.5264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.365 g/mol  logS: -0.43912  SlogP: -1.21429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604689  Sterimol/B1: 2.25595  Sterimol/B2: 2.60384  Sterimol/B3: 3.79363
  Sterimol/B4: 4.82725  Sterimol/L: 18.8844 
 
 Surface and Volume Properties
  Accessible surface: 533.881  Positive charged surface: 334.932  Negative charged surface: 198.95  Volume: 261.875
  Hydrophobic surface: 304.561  Hydrophilic surface: 229.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00284076
ASINEX-ZINC03040324