MMsINC Database Search


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

MMsINC code: MMs00328563

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

s1cccc1C(=O)c1c2c(n(c1)CC(=O)NC1CC1)cccc2

InChI:

InChI=1/C18H16N2O2S/c21-17(19-12-7-8-12)11-20-10-14(13-4-1-2-5-15(13)20)18(22)16-6-3-9-23-16/h1-6,9-10,12H,7-8,11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2026 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -4.17322	SlogP: 3.4788	Reactive groups: 0

Topological Properties
Globularity: 0.051645	Sterimol/B1: 2.43939	Sterimol/B2: 2.81329	Sterimol/B3: 3.78586
Sterimol/B4: 10.4879	Sterimol/L: 15.662

Surface and Volume Properties
Accessible surface: 575.867	Positive charged surface: 302.218	Negative charged surface: 267.806	Volume: 305
Hydrophobic surface: 451.288	Hydrophilic surface: 124.579

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.