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MMsINC code: MMs00122591

Type: Neutral
Formula: C₁₈H₁₆N₄OS

SMILES:

S(CC(=O)N\N=C\c1cccnc1)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C18H16N4OS/c1-13-9-17(15-6-2-3-7-16(15)21-13)24-12-18(23)22-20-11-14-5-4-8-19-10-14/h2-11H,12H2,1H3,(H,22,23)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.354 kcal/mol

Physical Properties
Molecular Weight: 336.419 g/mol	logS: -4.22978	SlogP: 3.18062	Reactive groups: 0

Topological Properties
Globularity: 0.00286176	Sterimol/B1: 1.969	Sterimol/B2: 2.37417	Sterimol/B3: 2.51184
Sterimol/B4: 8.75769	Sterimol/L: 20.0257

Surface and Volume Properties
Accessible surface: 610.388	Positive charged surface: 381.024	Negative charged surface: 223.772	Volume: 318
Hydrophobic surface: 469.057	Hydrophilic surface: 141.331

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs00122592
ASINEX-ZINC00350944