MMsINC Database Search


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

MMsINC code: MMs02141907

Type: Neutral
Formula: C₁₆H₁₉NO₅S

SMILES:

S(=O)(=O)(NCC(O)COc1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C16H19NO5S/c1-21-14-7-9-15(10-8-14)22-12-13(18)11-17-23(19,20)16-5-3-2-4-6-16/h2-10,13,17-18H,11-12H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7075 kcal/mol

Physical Properties
Molecular Weight: 337.396 g/mol	logS: -2.91542	SlogP: 1.4134	Reactive groups: 0

Topological Properties
Globularity: 0.0429664	Sterimol/B1: 2.83569	Sterimol/B2: 3.68576	Sterimol/B3: 4.22562
Sterimol/B4: 6.50444	Sterimol/L: 17.7854

Surface and Volume Properties
Accessible surface: 601.409	Positive charged surface: 362.492	Negative charged surface: 238.917	Volume: 305.5
Hydrophobic surface: 461.806	Hydrophilic surface: 139.603

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.