MMsINC Database Search


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

MMsINC code: MMs00627927

Type: Neutral
Formula: C₁₇H₂₁NOS

SMILES:

s1c(ccc1C)C(=O)NC(C)c1ccc(cc1)CCC

InChI:

InChI=1/C17H21NOS/c1-4-5-14-7-9-15(10-8-14)13(3)18-17(19)16-11-6-12(2)20-16/h6-11,13H,4-5H2,1-3H3,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3088 kcal/mol

Physical Properties
Molecular Weight: 287.427 g/mol	logS: -5.25054	SlogP: 4.59549	Reactive groups: 0

Topological Properties
Globularity: 0.0416179	Sterimol/B1: 3.41409	Sterimol/B2: 3.45027	Sterimol/B3: 3.50331
Sterimol/B4: 6.23809	Sterimol/L: 17.7809

Surface and Volume Properties
Accessible surface: 575.743	Positive charged surface: 331.095	Negative charged surface: 244.648	Volume: 296.375
Hydrophobic surface: 497.048	Hydrophilic surface: 78.695

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.