MMsINC Database Search


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

MMsINC code: MMs00362975

Type: Neutral
Formula: C₂₁H₁₆N₂S

SMILES:

S1\C(\NC(=C1c1ccccc1)c1ccccc1)=N\c1ccccc1

InChI:

InChI=1/C21H16N2S/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)24-21(23-19)22-18-14-8-3-9-15-18/h1-15H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7969 kcal/mol

Physical Properties
Molecular Weight: 328.439 g/mol	logS: -6.45543	SlogP: 5.5365	Reactive groups: 0

Topological Properties
Globularity: 0.0649379	Sterimol/B1: 2.85159	Sterimol/B2: 2.98228	Sterimol/B3: 3.47291
Sterimol/B4: 8.48615	Sterimol/L: 15.7081

Surface and Volume Properties
Accessible surface: 580.423	Positive charged surface: 323.998	Negative charged surface: 256.426	Volume: 325.125
Hydrophobic surface: 515.352	Hydrophilic surface: 65.071

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.