MMsINC Database Search


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

MMsINC code: MMs00645317

Type: Neutral
Formula: C₂₀H₁₆N₂OS

SMILES:

S=C(Nc1ccccc1C(=O)c1ccccc1)Nc1ccccc1

InChI:

InChI=1/C20H16N2OS/c23-19(15-9-3-1-4-10-15)17-13-7-8-14-18(17)22-20(24)21-16-11-5-2-6-12-16/h1-14H,(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.356 kcal/mol

Physical Properties
Molecular Weight: 332.427 g/mol	logS: -6.5415	SlogP: 4.7265	Reactive groups: 0

Topological Properties
Globularity: 0.150047	Sterimol/B1: 2.47224	Sterimol/B2: 3.0931	Sterimol/B3: 4.91909
Sterimol/B4: 9.76524	Sterimol/L: 14.2233

Surface and Volume Properties
Accessible surface: 571.215	Positive charged surface: 298.862	Negative charged surface: 272.353	Volume: 322
Hydrophobic surface: 476.886	Hydrophilic surface: 94.329

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.