MMsINC Database Search


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

MMsINC code: MMs03316628

Type: Neutral
Formula: C₂₀H₁₉NO₃S

SMILES:

s1c(nc(C)c1C(O)=O)-c1ccc(cc1)COc1cc(ccc1C)C

InChI:

InChI=1/C20H19NO3S/c1-12-4-5-13(2)17(10-12)24-11-15-6-8-16(9-7-15)19-21-14(3)18(25-19)20(22)23/h4-10H,11H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7003 kcal/mol

Physical Properties
Molecular Weight: 353.442 g/mol	logS: -5.82855	SlogP: 5.27896	Reactive groups: 0

Topological Properties
Globularity: 0.0558891	Sterimol/B1: 2.24377	Sterimol/B2: 4.1706	Sterimol/B3: 4.22528
Sterimol/B4: 7.19664	Sterimol/L: 19.4792

Surface and Volume Properties
Accessible surface: 640.656	Positive charged surface: 366.692	Negative charged surface: 273.964	Volume: 337.25
Hydrophobic surface: 530.69	Hydrophilic surface: 109.966

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03316629
PUBCHEM-ZINC05592508