MMsINC Database Search


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

MMsINC code: MMs01444025

Type: Neutral
Formula: C₁₇H₂₃NOS

SMILES:

S(CC(=O)NC1CCCc2c1cccc2)C1CCCC1

InChI:

InChI=1/C17H23NOS/c19-17(12-20-14-8-2-3-9-14)18-16-11-5-7-13-6-1-4-10-15(13)16/h1,4,6,10,14,16H,2-3,5,7-9,11-12H2,(H,18,19)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3973 kcal/mol

Physical Properties
Molecular Weight: 289.443 g/mol	logS: -4.37967	SlogP: 3.95147	Reactive groups: 0

Topological Properties
Globularity: 0.0323444	Sterimol/B1: 2.43594	Sterimol/B2: 2.76791	Sterimol/B3: 3.56104
Sterimol/B4: 7.34513	Sterimol/L: 16.4451

Surface and Volume Properties
Accessible surface: 553.789	Positive charged surface: 380.795	Negative charged surface: 172.994	Volume: 294
Hydrophobic surface: 490.917	Hydrophilic surface: 62.872

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.