MMsINC Database Search


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

MMsINC code: MMs01360653

Type: Neutral
Formula: C₁₇H₁₉NOS₂

SMILES:

s1cccc1/C(=C/c1sccc1)/C(=O)N1CCCCCC1

InChI:

InChI=1/C17H19NOS2/c19-17(18-9-3-1-2-4-10-18)15(16-8-6-12-21-16)13-14-7-5-11-20-14/h5-8,11-13H,1-4,9-10H2/b15-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6149 kcal/mol

Physical Properties
Molecular Weight: 317.477 g/mol	logS: -4.27759	SlogP: 4.7528	Reactive groups: 0

Topological Properties
Globularity: 0.200143	Sterimol/B1: 3.24544	Sterimol/B2: 3.90794	Sterimol/B3: 4.17806
Sterimol/B4: 8.74584	Sterimol/L: 12.8177

Surface and Volume Properties
Accessible surface: 516.659	Positive charged surface: 299.719	Negative charged surface: 216.941	Volume: 303.125
Hydrophobic surface: 496.195	Hydrophilic surface: 20.464

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.