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ASINEX-ZINC01946165

MMsINC code: MMs00260137

Type: Neutral
Formula: C10H16NO3S+
SMILES:   s1c[n+](CC(OCC)=O)c(C)c1CCO
InChI:   InChI=1/C10H16NO3S/c1-3-14-10(13)6-11-7-15-9(4-5-12)8(11)2/h7,12H,3-6H2,1-2H3/q+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=40.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.308 g/mol  logS: -1.15831  SlogP: 0.70829  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0614718  Sterimol/B1: 2.70979  Sterimol/B2: 3.21448  Sterimol/B3: 3.36013
  Sterimol/B4: 5.36932  Sterimol/L: 15.2684 
 
 Surface and Volume Properties
  Accessible surface: 456.209  Positive charged surface: 322.721  Negative charged surface: 133.488  Volume: 218.25
  Hydrophobic surface: 321.534  Hydrophilic surface: 134.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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: no related molecules available.