MMsINC Database Search


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

MMsINC code: MMs02645267

Type: Neutral
Formula: C₁₆H₁₇NO₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C16H17NO3S/c18-21(19,17-12-4-5-13-17)16-10-8-15(9-11-16)20-14-6-2-1-3-7-14/h1-3,6-11H,4-5,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7636 kcal/mol

Physical Properties
Molecular Weight: 303.382 g/mol	logS: -3.63353	SlogP: 3.2634	Reactive groups: 0

Topological Properties
Globularity: 0.0748809	Sterimol/B1: 3.63288	Sterimol/B2: 3.75018	Sterimol/B3: 3.81917
Sterimol/B4: 4.59849	Sterimol/L: 16.4629

Surface and Volume Properties
Accessible surface: 529.63	Positive charged surface: 318.466	Negative charged surface: 211.164	Volume: 281.5
Hydrophobic surface: 472.536	Hydrophilic surface: 57.094

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.