MMsINC Database Search


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

MMsINC code: MMs02349349

Type: Neutral
Formula: C₁₂H₁₂O₃S

SMILES:

S(=O)(=O)(CCO)c1cc2c(cc1)cccc2

InChI:

InChI=1/C12H12O3S/c13-7-8-16(14,15)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6331 kcal/mol

Physical Properties
Molecular Weight: 236.291 g/mol	logS: -3.20091	SlogP: 1.6058	Reactive groups: 0

Topological Properties
Globularity: 0.0578726	Sterimol/B1: 2.79805	Sterimol/B2: 3.96866	Sterimol/B3: 4.14054
Sterimol/B4: 4.48908	Sterimol/L: 14.314

Surface and Volume Properties
Accessible surface: 437.352	Positive charged surface: 228.472	Negative charged surface: 197.808	Volume: 212.125
Hydrophobic surface: 328.848	Hydrophilic surface: 108.504

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.