MMsINC Database Search


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

MMsINC code: MMs00641725

Type: Neutral
Formula: C₂₀H₁₇N₃OS

SMILES:

s1cc(cc1)C(Nc1nccc(c1)C)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C20H17N3OS/c1-13-6-9-21-17(11-13)23-18(15-7-10-25-12-15)16-5-4-14-3-2-8-22-19(14)20(16)24/h2-12,18,24H,1H3,(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8165 kcal/mol

Physical Properties
Molecular Weight: 347.442 g/mol	logS: -4.12452	SlogP: 5.00232	Reactive groups: 0

Topological Properties
Globularity: 0.13764	Sterimol/B1: 2.13036	Sterimol/B2: 4.92775	Sterimol/B3: 5.72341
Sterimol/B4: 7.29633	Sterimol/L: 16.112

Surface and Volume Properties
Accessible surface: 590.033	Positive charged surface: 332.042	Negative charged surface: 252.286	Volume: 331.25
Hydrophobic surface: 512.552	Hydrophilic surface: 77.481

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.