MMsINC Database Search


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

MMsINC code: MMs02248144

Type: Neutral
Formula: C₁₆H₁₆N₂S

SMILES:

S(\C=C\C)\C(=N\c1ccccc1)\Nc1ccccc1

InChI:

InChI=1/C16H16N2S/c1-2-13-19-16(17-14-9-5-3-6-10-14)18-15-11-7-4-8-12-15/h2-13H,1H3,(H,17,18)/b13-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8593 kcal/mol

Physical Properties
Molecular Weight: 268.384 g/mol	logS: -4.83337	SlogP: 5.053	Reactive groups: 0

Topological Properties
Globularity: 0.0920598	Sterimol/B1: 2.26407	Sterimol/B2: 3.46077	Sterimol/B3: 4.42845
Sterimol/B4: 6.35387	Sterimol/L: 14.0513

Surface and Volume Properties
Accessible surface: 494.546	Positive charged surface: 296.07	Negative charged surface: 198.476	Volume: 272.125
Hydrophobic surface: 431.236	Hydrophilic surface: 63.31

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.