MMsINC Database Search


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

MMsINC code: MMs00619321

Type: Neutral
Formula: C₁₇H₁₃N₃OS

SMILES:

S=C(Nc1ncccc1)NC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H13N3OS/c21-16(20-17(22)19-15-10-3-4-11-18-15)14-9-5-7-12-6-1-2-8-13(12)14/h1-11H,(H2,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.973 kcal/mol

Physical Properties
Molecular Weight: 307.377 g/mol	logS: -5.74936	SlogP: 3.3616	Reactive groups: 0

Topological Properties
Globularity: 0.000578207	Sterimol/B1: 2.18825	Sterimol/B2: 2.67539	Sterimol/B3: 3.19684
Sterimol/B4: 6.84146	Sterimol/L: 16.9888

Surface and Volume Properties
Accessible surface: 535.97	Positive charged surface: 290.747	Negative charged surface: 234.152	Volume: 284.125
Hydrophobic surface: 421.866	Hydrophilic surface: 114.104

Pharmacophoric Properties
Hydrogen bond donors: 2	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.