MMsINC Database Search


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

MMsINC code: MMs00173704

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S

SMILES:

s1cccc1C(=O)c1c2c(n(c1)CC(=O)N1CCCCC1)cccc2

InChI:

InChI=1/C20H20N2O2S/c23-19(21-10-4-1-5-11-21)14-22-13-16(15-7-2-3-8-17(15)22)20(24)18-9-6-12-25-18/h2-3,6-9,12-13H,1,4-5,10-11,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2873 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -4.269	SlogP: 4.2127	Reactive groups: 0

Topological Properties
Globularity: 0.0687041	Sterimol/B1: 2.63527	Sterimol/B2: 3.59564	Sterimol/B3: 3.67843
Sterimol/B4: 10.8948	Sterimol/L: 15.2226

Surface and Volume Properties
Accessible surface: 601.066	Positive charged surface: 346.87	Negative charged surface: 248.353	Volume: 336.75
Hydrophobic surface: 538.518	Hydrophilic surface: 62.548

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: no related molecules available.