MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02657503

Type: Neutral
Formula: C₈H₁₀NO₂S+

SMILES:

Sc1ccc[n+](C)c1C(OC)=O

InChI:

InChI=1/C8H9NO2S/c1-9-5-3-4-6(12)7(9)8(10)11-2/h3-5H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5402 kcal/mol

Physical Properties
Molecular Weight: 184.239 g/mol	logS: -1.54899	SlogP: 0.9456	Reactive groups: 0

Topological Properties
Globularity: 0.0766404	Sterimol/B1: 2.26265	Sterimol/B2: 2.89362	Sterimol/B3: 3.13575
Sterimol/B4: 7.32978	Sterimol/L: 11.0219

Surface and Volume Properties
Accessible surface: 372.529	Positive charged surface: 262.253	Negative charged surface: 110.276	Volume: 171.875
Hydrophobic surface: 253.874	Hydrophilic surface: 118.655

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.