MMsINC Database Search


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

MMsINC code: MMs01425099

Type: Neutral
Formula: C₁₅H₁₉NO₅S

SMILES:

S(=O)(=O)(C)c1cc(ccc1)C(OCC(=O)NC1CCCC1)=O

InChI:

InChI=1/C15H19NO5S/c1-22(19,20)13-8-4-5-11(9-13)15(18)21-10-14(17)16-12-6-2-3-7-12/h4-5,8-9,12H,2-3,6-7,10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7547 kcal/mol

Physical Properties
Molecular Weight: 325.385 g/mol	logS: -3.03579	SlogP: 1.3057	Reactive groups: 0

Topological Properties
Globularity: 0.0318845	Sterimol/B1: 2.33543	Sterimol/B2: 2.81934	Sterimol/B3: 4.28465
Sterimol/B4: 5.92274	Sterimol/L: 18.6665

Surface and Volume Properties
Accessible surface: 579.584	Positive charged surface: 348.887	Negative charged surface: 230.697	Volume: 293.5
Hydrophobic surface: 429.393	Hydrophilic surface: 150.191

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.