MMsINC Database Search


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

MMsINC code: MMs02223982

Type: Ionized
Formula: C₁₃H₁₈NO₄S-

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])CC(CC)CC

InChI:

InChI=1/C13H19NO4S/c1-3-10(4-2)9-19(17,18)14-12-7-5-11(6-8-12)13(15)16/h5-8,10,14H,3-4,9H2,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4159 kcal/mol

Physical Properties
Molecular Weight: 284.356 g/mol	logS: -3.2139	SlogP: 1.228	Reactive groups: 0

Topological Properties
Globularity: 0.112382	Sterimol/B1: 3.32027	Sterimol/B2: 4.19031	Sterimol/B3: 4.78717
Sterimol/B4: 5.15913	Sterimol/L: 14.9781

Surface and Volume Properties
Accessible surface: 501.928	Positive charged surface: 279.494	Negative charged surface: 222.434	Volume: 264.875
Hydrophobic surface: 296.306	Hydrophilic surface: 205.622

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs02223981
NCID-ZINC01561880