MMsINC Database Search


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

MMsINC code: MMs01052063

Type: Neutral
Formula: C₁₇H₁₈N₂OS

SMILES:

S1c2c(N(CC1C)C(=O)NCc1ccccc1)cccc2

InChI:

InChI=1/C17H18N2OS/c1-13-12-19(15-9-5-6-10-16(15)21-13)17(20)18-11-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5919 kcal/mol

Physical Properties
Molecular Weight: 298.41 g/mol	logS: -4.58755	SlogP: 4.1634	Reactive groups: 0

Topological Properties
Globularity: 0.062331	Sterimol/B1: 2.20526	Sterimol/B2: 3.67235	Sterimol/B3: 3.72346
Sterimol/B4: 8.64116	Sterimol/L: 16.0036

Surface and Volume Properties
Accessible surface: 550.33	Positive charged surface: 326.353	Negative charged surface: 223.977	Volume: 289.5
Hydrophobic surface: 460.912	Hydrophilic surface: 89.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.