MMsINC Database Search


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

MMsINC code: MMs00130066

Type: Neutral
Formula: C₂₀H₂₀N₂OS

SMILES:

S(CC(=O)Nc1ccccc1C)c1nc2c(cc1CC)cccc2

InChI:

InChI=1/C20H20N2OS/c1-3-15-12-16-9-5-7-11-18(16)22-20(15)24-13-19(23)21-17-10-6-4-8-14(17)2/h4-12H,3,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6959 kcal/mol

Physical Properties
Molecular Weight: 336.459 g/mol	logS: -6.13867	SlogP: 4.83639	Reactive groups: 0

Topological Properties
Globularity: 0.0185148	Sterimol/B1: 2.15178	Sterimol/B2: 2.54874	Sterimol/B3: 3.41079
Sterimol/B4: 9.47192	Sterimol/L: 17.6805

Surface and Volume Properties
Accessible surface: 612.228	Positive charged surface: 363.503	Negative charged surface: 243.336	Volume: 332.125
Hydrophobic surface: 520.775	Hydrophilic surface: 91.453

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.