MMsINC Database Search


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

MMsINC code: MMs02840245

Type: Neutral
Formula: C₁₇H₂₇NO₂S

SMILES:

S(CCCC)c1ccccc1C(OCCN(CC)CC)=O

InChI:

InChI=1/C17H27NO2S/c1-4-7-14-21-16-11-9-8-10-15(16)17(19)20-13-12-18(5-2)6-3/h8-11H,4-7,12-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3549 kcal/mol

Physical Properties
Molecular Weight: 309.474 g/mol	logS: -4.38452	SlogP: 4.0774	Reactive groups: 0

Topological Properties
Globularity: 0.0381105	Sterimol/B1: 2.19688	Sterimol/B2: 3.45008	Sterimol/B3: 3.58814
Sterimol/B4: 7.46234	Sterimol/L: 19.1757

Surface and Volume Properties
Accessible surface: 604.139	Positive charged surface: 427.974	Negative charged surface: 176.165	Volume: 326.75
Hydrophobic surface: 490.702	Hydrophilic surface: 113.437

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02840246
PUBCHEM-ZINC01997672