MMsINC Database Search


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

MMsINC code: MMs02099065

Type: Neutral
Formula: C₂₀H₁₉NO₂S

SMILES:

s1c(nc(C)c1C(=O)COc1cccc(C)c1C)-c1ccccc1

InChI:

InChI=1/C20H19NO2S/c1-13-8-7-11-18(14(13)2)23-12-17(22)19-15(3)21-20(24-19)16-9-5-4-6-10-16/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8176 kcal/mol

Physical Properties
Molecular Weight: 337.443 g/mol	logS: -6.1905	SlogP: 4.99706	Reactive groups: 0

Topological Properties
Globularity: 0.00617011	Sterimol/B1: 2.38051	Sterimol/B2: 2.51255	Sterimol/B3: 4.71436
Sterimol/B4: 5.96995	Sterimol/L: 19.0289

Surface and Volume Properties
Accessible surface: 617.49	Positive charged surface: 348.791	Negative charged surface: 268.699	Volume: 331
Hydrophobic surface: 574.849	Hydrophilic surface: 42.641

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.