MMsINC Database Search


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

MMsINC code: MMs02136952

Type: Neutral
Formula: C₂₁H₁₆N₂OS

SMILES:

s1c2cc(ccc2nc1-c1ccc(\N=C\c2ccccc2O)cc1)C

InChI:

InChI=1/C21H16N2OS/c1-14-6-11-18-20(12-14)25-21(23-18)15-7-9-17(10-8-15)22-13-16-4-2-3-5-19(16)24/h2-13,24H,1H3/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5233 kcal/mol

Physical Properties
Molecular Weight: 344.438 g/mol	logS: -6.79236	SlogP: 5.72792	Reactive groups: 0

Topological Properties
Globularity: 0.00980821	Sterimol/B1: 2.75602	Sterimol/B2: 2.83621	Sterimol/B3: 2.98017
Sterimol/B4: 4.75027	Sterimol/L: 21.3984

Surface and Volume Properties
Accessible surface: 623.029	Positive charged surface: 347.971	Negative charged surface: 275.057	Volume: 329.875
Hydrophobic surface: 547.958	Hydrophilic surface: 75.071

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.