MMsINC Database Search


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

MMsINC code: MMs01636793

Type: Neutral
Formula: C₁₈H₂₂N₂O₂S

SMILES:

S(CC(=O)NCC(N1CCCC1)c1occc1)c1ccccc1

InChI:

InChI=1/C18H22N2O2S/c21-18(14-23-15-7-2-1-3-8-15)19-13-16(17-9-6-12-22-17)20-10-4-5-11-20/h1-3,6-9,12,16H,4-5,10-11,13-14H2,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4696 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -4.54859	SlogP: 3.4205	Reactive groups: 0

Topological Properties
Globularity: 0.0371718	Sterimol/B1: 3.39563	Sterimol/B2: 3.55281	Sterimol/B3: 4.69451
Sterimol/B4: 4.81329	Sterimol/L: 18.1197

Surface and Volume Properties
Accessible surface: 610.876	Positive charged surface: 367.589	Negative charged surface: 243.287	Volume: 326
Hydrophobic surface: 531.608	Hydrophilic surface: 79.268

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

MMs01636794
ENAMINE-ZINC05704748