MMsINC Database Search


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

MMsINC code: MMs01665510

Type: Neutral
Formula: C₁₇H₁₇N₃OS

SMILES:

S(CCCNC(=O)c1n[nH]c2c1cccc2)c1ccccc1

InChI:

InChI=1/C17H17N3OS/c21-17(16-14-9-4-5-10-15(14)19-20-16)18-11-6-12-22-13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6826 kcal/mol

Physical Properties
Molecular Weight: 311.409 g/mol	logS: -4.98416	SlogP: 3.4751	Reactive groups: 0

Topological Properties
Globularity: 0.00427873	Sterimol/B1: 2.37322	Sterimol/B2: 2.37711	Sterimol/B3: 3.32018
Sterimol/B4: 5.16676	Sterimol/L: 20.415

Surface and Volume Properties
Accessible surface: 586.934	Positive charged surface: 332.608	Negative charged surface: 248.215	Volume: 301.5
Hydrophobic surface: 444.286	Hydrophilic surface: 142.648

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.