MMsINC Database Search


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

MMsINC code: MMs00635629

Type: Neutral
Formula: C₂₀H₁₈N₂OS

SMILES:

S=C(Nc1ccccc1C)Nc1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C20H18N2OS/c1-15-7-5-6-10-19(15)22-20(24)21-16-11-13-18(14-12-16)23-17-8-3-2-4-9-17/h2-14H,1H3,(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.664 kcal/mol

Physical Properties
Molecular Weight: 334.443 g/mol	logS: -6.41187	SlogP: 5.59622	Reactive groups: 0

Topological Properties
Globularity: 0.0591393	Sterimol/B1: 1.99354	Sterimol/B2: 3.1079	Sterimol/B3: 4.77808
Sterimol/B4: 6.78329	Sterimol/L: 18.5815

Surface and Volume Properties
Accessible surface: 594.568	Positive charged surface: 333.244	Negative charged surface: 261.324	Volume: 324.625
Hydrophobic surface: 520.926	Hydrophilic surface: 73.642

Pharmacophoric Properties
Hydrogen bond donors: 2	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.