MMsINC Database Search


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

MMsINC code: MMs01565021

Type: Neutral
Formula: C₂₀H₂₃NO₃S₂

SMILES:

s1cccc1/C(=C/c1sccc1)/C(OCC(=O)N1C(CCCC1C)C)=O

InChI:

InChI=1/C20H23NO3S2/c1-14-6-3-7-15(2)21(14)19(22)13-24-20(23)17(18-9-5-11-26-18)12-16-8-4-10-25-16/h4-5,8-12,14-15H,3,6-7,13H2,1-2H3/b17-12+/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=216.343 kcal/mol

Physical Properties
Molecular Weight: 389.54 g/mol	logS: -5.13841	SlogP: 4.6829	Reactive groups: 0

Topological Properties
Globularity: 0.0286232	Sterimol/B1: 2.87008	Sterimol/B2: 2.99129	Sterimol/B3: 4.26858
Sterimol/B4: 7.28152	Sterimol/L: 18.3513

Surface and Volume Properties
Accessible surface: 634.478	Positive charged surface: 381.643	Negative charged surface: 252.835	Volume: 359.375
Hydrophobic surface: 549.565	Hydrophilic surface: 84.913

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

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.