MMsINC Database Search


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

MMsINC code: MMs00987632

Type: Neutral
Formula: C₁₈H₂₁NOS

SMILES:

s1cc(c2CCCCCc12)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H21NOS/c1-13(14-8-4-2-5-9-14)19-18(20)16-12-21-17-11-7-3-6-10-15(16)17/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8935 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -4.8839	SlogP: 4.60344	Reactive groups: 0

Topological Properties
Globularity: 0.0633232	Sterimol/B1: 2.22856	Sterimol/B2: 2.24404	Sterimol/B3: 5.20883
Sterimol/B4: 6.70876	Sterimol/L: 16.3124

Surface and Volume Properties
Accessible surface: 551.372	Positive charged surface: 327.935	Negative charged surface: 223.438	Volume: 300.625
Hydrophobic surface: 507.498	Hydrophilic surface: 43.874

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.