MMsINC Database Search


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

MMsINC code: MMs01047279

Type: Neutral
Formula: C₁₇H₂₂N₂O₂S

SMILES:

S1CCN(c2c1cccc2)C(=O)CCC(=O)NC1CCCC1

InChI:

InChI=1/C17H22N2O2S/c20-16(18-13-5-1-2-6-13)9-10-17(21)19-11-12-22-15-8-4-3-7-14(15)19/h3-4,7-8,13H,1-2,5-6,9-12H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2218 kcal/mol

Physical Properties
Molecular Weight: 318.441 g/mol	logS: -3.54355	SlogP: 2.9643	Reactive groups: 0

Topological Properties
Globularity: 0.0330631	Sterimol/B1: 2.56296	Sterimol/B2: 3.33169	Sterimol/B3: 3.55671
Sterimol/B4: 7.62014	Sterimol/L: 17.8476

Surface and Volume Properties
Accessible surface: 580.017	Positive charged surface: 396.573	Negative charged surface: 183.444	Volume: 307.625
Hydrophobic surface: 480.825	Hydrophilic surface: 99.192

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.