MMsINC Database Search


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

MMsINC code: MMs00117627

Type: Neutral
Formula: C₁₆H₁₇NOS

SMILES:

s1cccc1CC(=O)Nc1c2CCCCc2ccc1

InChI:

InChI=1/C16H17NOS/c18-16(11-13-7-4-10-19-13)17-15-9-3-6-12-5-1-2-8-14(12)15/h3-4,6-7,9-10H,1-2,5,8,11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8901 kcal/mol

Physical Properties
Molecular Weight: 271.384 g/mol	logS: -4.7858	SlogP: 3.80801	Reactive groups: 0

Topological Properties
Globularity: 0.0480897	Sterimol/B1: 2.54072	Sterimol/B2: 3.44928	Sterimol/B3: 3.45101
Sterimol/B4: 7.05272	Sterimol/L: 15.7951

Surface and Volume Properties
Accessible surface: 506.9	Positive charged surface: 306.18	Negative charged surface: 200.72	Volume: 264.5
Hydrophobic surface: 479.941	Hydrophilic surface: 26.959

Pharmacophoric Properties
Hydrogen bond donors: 1	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.