MMsINC Database Search


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MMsINC code: MMs00123518

Type: Neutral
Formula: C₁₈H₁₃N₃OS

SMILES:

s1cccc1C(=O)Nc1cc2nc([nH]c2cc1)-c1ccccc1

InChI:

InChI=1/C18H13N3OS/c22-18(16-7-4-10-23-16)19-13-8-9-14-15(11-13)21-17(20-14)12-5-2-1-3-6-12/h1-11H,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7609 kcal/mol

Physical Properties
Molecular Weight: 319.388 g/mol	logS: -6.2669	SlogP: 4.5437	Reactive groups: 0

Topological Properties
Globularity: 0.00677505	Sterimol/B1: 2.5118	Sterimol/B2: 3.08337	Sterimol/B3: 3.55408
Sterimol/B4: 5.17058	Sterimol/L: 19.6661

Surface and Volume Properties
Accessible surface: 557.676	Positive charged surface: 274.343	Negative charged surface: 283.333	Volume: 295
Hydrophobic surface: 483.73	Hydrophilic surface: 73.946

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

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Ions/Tautomers related molecules: no related molecules available.