MMsINC Database Search


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

MMsINC code: MMs00065443

Type: Ionized
Formula: C₁₈H₁₈NO₄S+

SMILES:

s1cccc1C(=O)c1c2c(oc1)ccc(O)c2C[NH+]1CCOCC1

InChI:

InChI=1/C18H17NO4S/c20-14-3-4-15-17(12(14)10-19-5-7-22-8-6-19)13(11-23-15)18(21)16-2-1-9-24-16/h1-4,9,11,20H,5-8,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.666 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -4.48628	SlogP: 2.1124	Reactive groups: 0

Topological Properties
Globularity: 0.141971	Sterimol/B1: 3.30027	Sterimol/B2: 3.94367	Sterimol/B3: 5.22381
Sterimol/B4: 7.37407	Sterimol/L: 13.4449

Surface and Volume Properties
Accessible surface: 544.147	Positive charged surface: 343.789	Negative charged surface: 197.208	Volume: 313.625
Hydrophobic surface: 459.663	Hydrophilic surface: 84.484

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs00065442
ASINEX-ZINC00052149