MMsINC Database Search


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

MMsINC code: MMs00116406

Type: Neutral
Formula: C₁₅H₁₄N₂S

SMILES:

S(CC)C=1C=Cc2nc(cn2C=1)-c1ccccc1

InChI:

InChI=1/C15H14N2S/c1-2-18-13-8-9-15-16-14(11-17(15)10-13)12-6-4-3-5-7-12/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8549 kcal/mol

Physical Properties
Molecular Weight: 254.357 g/mol	logS: -4.39554	SlogP: 4.1284	Reactive groups: 0

Topological Properties
Globularity: 0.00609786	Sterimol/B1: 2.37488	Sterimol/B2: 2.37503	Sterimol/B3: 2.98359
Sterimol/B4: 6.71429	Sterimol/L: 16.2077

Surface and Volume Properties
Accessible surface: 494.37	Positive charged surface: 272.764	Negative charged surface: 221.606	Volume: 252
Hydrophobic surface: 408.051	Hydrophilic surface: 86.319

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs00116407
ASINEX-ZINC00312589