MMsINC Database Search


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

MMsINC code: MMs00407152

Type: Neutral
Formula: C₁₆H₂₁NO₃S

SMILES:

s1cccc1COc1ccc(cc1OC)CNCCOC

InChI:

InChI=1/C16H21NO3S/c1-18-8-7-17-11-13-5-6-15(16(10-13)19-2)20-12-14-4-3-9-21-14/h3-6,9-10,17H,7-8,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8961 kcal/mol

Physical Properties
Molecular Weight: 307.414 g/mol	logS: -2.94335	SlogP: 3.6045	Reactive groups: 0

Topological Properties
Globularity: 0.101201	Sterimol/B1: 2.1621	Sterimol/B2: 3.42663	Sterimol/B3: 6.05399
Sterimol/B4: 6.46632	Sterimol/L: 18.8039

Surface and Volume Properties
Accessible surface: 615.884	Positive charged surface: 442.221	Negative charged surface: 173.663	Volume: 302
Hydrophobic surface: 573.221	Hydrophilic surface: 42.663

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00407153
ASINEX-ZINC04942829