MMsINC Database Search


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

MMsINC code: MMs00866811

Type: Neutral
Formula: C₁₇H₁₃N₃O₂S

SMILES:

s1cccc1C(=O)Nc1ccccc1C(=O)Nc1ccncc1

InChI:

InChI=1/C17H13N3O2S/c21-16(19-12-7-9-18-10-8-12)13-4-1-2-5-14(13)20-17(22)15-6-3-11-23-15/h1-11H,(H,20,22)(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9441 kcal/mol

Physical Properties
Molecular Weight: 323.376 g/mol	logS: -3.87339	SlogP: 3.6477	Reactive groups: 0

Topological Properties
Globularity: 0.0178517	Sterimol/B1: 2.4225	Sterimol/B2: 2.505	Sterimol/B3: 3.10708
Sterimol/B4: 9.91527	Sterimol/L: 15.4089

Surface and Volume Properties
Accessible surface: 547.338	Positive charged surface: 305.18	Negative charged surface: 242.159	Volume: 291.375
Hydrophobic surface: 469.965	Hydrophilic surface: 77.373

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.