MMsINC Database Search


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

MMsINC code: MMs03316691

Type: Ionized
Formula: C₁₉H₁₆NO₃S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1ccc(cc1)COc1ccccc1C

InChI:

InChI=1/C19H17NO3S/c1-12-5-3-4-6-16(12)23-11-14-7-9-15(10-8-14)18-20-13(2)17(24-18)19(21)22/h3-10H,11H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2612 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -5.61508	SlogP: 3.63584	Reactive groups: 0

Topological Properties
Globularity: 0.060112	Sterimol/B1: 2.35516	Sterimol/B2: 3.80805	Sterimol/B3: 4.55778
Sterimol/B4: 5.93853	Sterimol/L: 19.5288

Surface and Volume Properties
Accessible surface: 600.196	Positive charged surface: 321.404	Negative charged surface: 278.792	Volume: 318.375
Hydrophobic surface: 498.847	Hydrophilic surface: 101.349

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03316690
PUBCHEM-ZINC05592540