MMsINC Database Search


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

MMsINC code: MMs01375711

Type: Neutral
Formula: C₁₆H₁₈ClNO₃S

SMILES:

Clc1ccccc1S(=O)(=O)Nc1cc(ccc1O)C(C)(C)C

InChI:

InChI=1/C16H18ClNO3S/c1-16(2,3)11-8-9-14(19)13(10-11)18-22(20,21)15-7-5-4-6-12(15)17/h4-10,18-19H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0789 kcal/mol

Physical Properties
Molecular Weight: 339.843 g/mol	logS: -5.43864	SlogP: 4.1439	Reactive groups: 0

Topological Properties
Globularity: 0.20689	Sterimol/B1: 2.88703	Sterimol/B2: 3.53621	Sterimol/B3: 4.44637
Sterimol/B4: 7.69059	Sterimol/L: 11.0615

Surface and Volume Properties
Accessible surface: 506.173	Positive charged surface: 261.553	Negative charged surface: 244.619	Volume: 300.125
Hydrophobic surface: 349.709	Hydrophilic surface: 156.464

Pharmacophoric Properties
Hydrogen bond donors: 2	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.