MMsINC Database Search


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

MMsINC code: MMs03319723

Type: Neutral
Formula: C₁₉H₂₃NO₂S

SMILES:

S(CC(OC(=O)c1ccccc1)c1ccccc1)CCN(C)C

InChI:

InChI=1/C19H23NO2S/c1-20(2)13-14-23-15-18(16-9-5-3-6-10-16)22-19(21)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4833 kcal/mol

Physical Properties
Molecular Weight: 329.464 g/mol	logS: -4.42428	SlogP: 3.975	Reactive groups: 0

Topological Properties
Globularity: 0.101659	Sterimol/B1: 2.97848	Sterimol/B2: 4.72634	Sterimol/B3: 6.18914
Sterimol/B4: 7.47409	Sterimol/L: 15.4501

Surface and Volume Properties
Accessible surface: 640.462	Positive charged surface: 427.025	Negative charged surface: 213.437	Volume: 336.5
Hydrophobic surface: 589.877	Hydrophilic surface: 50.585

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03319724
PUBCHEM-ZINC05599702