MMsINC Database Search


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

MMsINC code: MMs01713051

Type: Neutral
Formula: C₂₀H₁₇N₃OS

SMILES:

s1cccc1C(CNC(=O)c1ccncc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H17N3OS/c24-20(14-7-9-21-10-8-14)23-13-17(19-6-3-11-25-19)16-12-22-18-5-2-1-4-15(16)18/h1-12,17,22H,13H2,(H,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8537 kcal/mol

Physical Properties
Molecular Weight: 347.442 g/mol	logS: -3.84127	SlogP: 4.1863	Reactive groups: 0

Topological Properties
Globularity: 0.133745	Sterimol/B1: 2.25473	Sterimol/B2: 2.48882	Sterimol/B3: 5.91692
Sterimol/B4: 8.039	Sterimol/L: 16.8394

Surface and Volume Properties
Accessible surface: 601.52	Positive charged surface: 344.604	Negative charged surface: 252.2	Volume: 332.125
Hydrophobic surface: 505.053	Hydrophilic surface: 96.467

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.