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MMsINC code: MMs01342491

Type: Neutral
Formula: C₁₈H₁₂N₄OS₂

SMILES:

S1\C(=C/c2cn(nc2-c2cccnc2)-c2ccccc2)\C(=O)NC1=S

InChI:

InChI=1/C18H12N4OS2/c23-17-15(25-18(24)20-17)9-13-11-22(14-6-2-1-3-7-14)21-16(13)12-5-4-8-19-10-12/h1-11H,(H,20,23,24)/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8886 kcal/mol

Physical Properties
Molecular Weight: 364.453 g/mol	logS: -5.63489	SlogP: 3.4231	Reactive groups: 0

Topological Properties
Globularity: 0.0139665	Sterimol/B1: 2.63514	Sterimol/B2: 2.68655	Sterimol/B3: 5.64983
Sterimol/B4: 9.66802	Sterimol/L: 14.7941

Surface and Volume Properties
Accessible surface: 592.074	Positive charged surface: 274.261	Negative charged surface: 317.813	Volume: 320
Hydrophobic surface: 363.936	Hydrophilic surface: 228.138

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: no related molecules available.