MMsINC Database Search


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

MMsINC code: MMs01729206

Type: Neutral
Formula: C₁₉H₁₃N₃O₂S

SMILES:

s1c2ncnc(Nc3cc(ccc3)C(O)=O)c2cc1-c1ccccc1

InChI:

InChI=1/C19H13N3O2S/c23-19(24)13-7-4-8-14(9-13)22-17-15-10-16(12-5-2-1-3-6-12)25-18(15)21-11-20-17/h1-11H,(H,23,24)(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7045 kcal/mol

Physical Properties
Molecular Weight: 347.398 g/mol	logS: -6.84883	SlogP: 4.8001	Reactive groups: 0

Topological Properties
Globularity: 0.0205314	Sterimol/B1: 2.73603	Sterimol/B2: 3.32422	Sterimol/B3: 3.71845
Sterimol/B4: 6.25845	Sterimol/L: 18.0903

Surface and Volume Properties
Accessible surface: 579.24	Positive charged surface: 302.057	Negative charged surface: 271.691	Volume: 314.625
Hydrophobic surface: 406.996	Hydrophilic surface: 172.244

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01729207
IBS-ZINC00064872