MMsINC Database Search


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

MMsINC code: MMs03390497

Type: Neutral
Formula: C₂₁H₁₈N₂OS

SMILES:

S1c2c(N(c3c1cccc3)C(=O)c1cc(N(C)C)ccc1)cccc2

InChI:

InChI=1/C21H18N2OS/c1-22(2)16-9-7-8-15(14-16)21(24)23-17-10-3-5-12-19(17)25-20-13-6-4-11-18(20)23/h3-14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=238.256 kcal/mol

Physical Properties
Molecular Weight: 346.454 g/mol	logS: -5.6042	SlogP: 5.1957	Reactive groups: 0

Topological Properties
Globularity: 0.0439143	Sterimol/B1: 3.16797	Sterimol/B2: 3.32393	Sterimol/B3: 5.05464
Sterimol/B4: 6.67929	Sterimol/L: 15.5319

Surface and Volume Properties
Accessible surface: 553.029	Positive charged surface: 346.505	Negative charged surface: 206.524	Volume: 328.375
Hydrophobic surface: 495.529	Hydrophilic surface: 57.5

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.