MMsINC Database Search


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

MMsINC code: MMs00543805

Type: Ionized
Formula: C₂₀H₂₂NO₄S-

SMILES:

S(=O)(=O)(Nc1ccc(cc1)CC(=O)[O-])c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C20H23NO4S/c22-20(23)14-15-6-10-18(11-7-15)21-26(24,25)19-12-8-17(9-13-19)16-4-2-1-3-5-16/h6-13,16,21H,1-5,14H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5746 kcal/mol

Physical Properties
Molecular Weight: 372.465 g/mol	logS: -6.28602	SlogP: 2.82747	Reactive groups: 0

Topological Properties
Globularity: 0.0881304	Sterimol/B1: 2.73109	Sterimol/B2: 4.18389	Sterimol/B3: 4.65499
Sterimol/B4: 7.45934	Sterimol/L: 16.8028

Surface and Volume Properties
Accessible surface: 621.123	Positive charged surface: 369.522	Negative charged surface: 251.601	Volume: 347.625
Hydrophobic surface: 449.36	Hydrophilic surface: 171.763

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00543804
CHEMBLOCK-ZINC04148021