MMsINC Database Search


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

MMsINC code: MMs00363786

Type: Neutral
Formula: C₂₂H₂₁NO₃S

SMILES:

S\1c2c(cccc2)C(=O)/C/1=C/c1ccc(OCC(=O)N2CCCCC2)cc1

InChI:

InChI=1/C22H21NO3S/c24-21(23-12-4-1-5-13-23)15-26-17-10-8-16(9-11-17)14-20-22(25)18-6-2-3-7-19(18)27-20/h2-3,6-11,14H,1,4-5,12-13,15H2/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.546 kcal/mol

Physical Properties
Molecular Weight: 379.48 g/mol	logS: -5.4747	SlogP: 4.4074	Reactive groups: 1

Topological Properties
Globularity: 0.031379	Sterimol/B1: 2.44621	Sterimol/B2: 2.48692	Sterimol/B3: 4.29804
Sterimol/B4: 8.66472	Sterimol/L: 19.4588

Surface and Volume Properties
Accessible surface: 650.891	Positive charged surface: 400.481	Negative charged surface: 250.41	Volume: 360
Hydrophobic surface: 546.414	Hydrophilic surface: 104.477

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.