MMsINC Database Search


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

MMsINC code: MMs03361769

Type: Neutral
Formula: C₁₅H₁₂N₂OS

SMILES:

SCc1[nH]c2cc(ccc2n1)C(=O)c1ccccc1

InChI:

InChI=1/C15H12N2OS/c18-15(10-4-2-1-3-5-10)11-6-7-12-13(8-11)17-14(9-19)16-12/h1-8,19H,9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0971 kcal/mol

Physical Properties
Molecular Weight: 268.34 g/mol	logS: -4.67123	SlogP: 3.4901	Reactive groups: 1

Topological Properties
Globularity: 0.0318842	Sterimol/B1: 2.39825	Sterimol/B2: 2.72406	Sterimol/B3: 3.2319
Sterimol/B4: 7.03468	Sterimol/L: 15.1545

Surface and Volume Properties
Accessible surface: 497.023	Positive charged surface: 264.808	Negative charged surface: 232.216	Volume: 251.375
Hydrophobic surface: 351.208	Hydrophilic surface: 145.815

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.