MMsINC Database Search


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MMsINC code: MMs00274284

Type: Neutral
Formula: C₁₄H₁₂N₂OS

SMILES:

s1c2c(nc1-c1cc(N)cc(C)c1O)cccc2

InChI:

InChI=1/C14H12N2OS/c1-8-6-9(15)7-10(13(8)17)14-16-11-4-2-3-5-12(11)18-14/h2-7,17H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1925 kcal/mol

Physical Properties
Molecular Weight: 256.329 g/mol	logS: -4.27505	SlogP: 3.55952	Reactive groups: 0

Topological Properties
Globularity: 0.00582656	Sterimol/B1: 2.17306	Sterimol/B2: 2.30821	Sterimol/B3: 2.50467
Sterimol/B4: 6.93366	Sterimol/L: 14.2718

Surface and Volume Properties
Accessible surface: 467.544	Positive charged surface: 280.283	Negative charged surface: 187.261	Volume: 238
Hydrophobic surface: 354.277	Hydrophilic surface: 113.267

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.