MMsINC Database Search


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

MMsINC code: MMs01995067

Type: Neutral
Formula: C₁₅H₁₇NO₄S

SMILES:

S(=O)(=O)(NCCOC)c1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C15H17NO4S/c1-19-12-11-16-21(17,18)15-9-7-14(8-10-15)20-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4184 kcal/mol

Physical Properties
Molecular Weight: 307.37 g/mol	logS: -3.14821	SlogP: 2.4036	Reactive groups: 0

Topological Properties
Globularity: 0.0757609	Sterimol/B1: 2.4508	Sterimol/B2: 4.02122	Sterimol/B3: 4.43763
Sterimol/B4: 7.51344	Sterimol/L: 15.865

Surface and Volume Properties
Accessible surface: 554.62	Positive charged surface: 349.847	Negative charged surface: 204.773	Volume: 283.625
Hydrophobic surface: 467.697	Hydrophilic surface: 86.923

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.