MMsINC Database Search


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

MMsINC code: MMs00127372

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S(=O)(=O)(N(CC1OC1)c1ccccc1OC)c1ccc(cc1)C

InChI:

InChI=1/C17H19NO4S/c1-13-7-9-15(10-8-13)23(19,20)18(11-14-12-22-14)16-5-3-4-6-17(16)21-2/h3-10,14H,11-12H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4704 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -3.93808	SlogP: 2.59772	Reactive groups: 1

Topological Properties
Globularity: 0.137487	Sterimol/B1: 3.51752	Sterimol/B2: 4.76509	Sterimol/B3: 4.90897
Sterimol/B4: 6.41995	Sterimol/L: 13.5634

Surface and Volume Properties
Accessible surface: 539.734	Positive charged surface: 312.606	Negative charged surface: 227.129	Volume: 310.5
Hydrophobic surface: 465.071	Hydrophilic surface: 74.663

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.