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MMsINC code: MMs03085064

Type: Neutral
Formula: C₁₄H₁₂N₄O₂S

SMILES:

s1c2c(cc(cc2)/C(=N\O)/N)c2cc(ccc12)/C(=N\O)/N

InChI:

InChI=1/C14H12N4O2S/c15-13(17-19)7-1-3-11-9(5-7)10-6-8(14(16)18-20)2-4-12(10)21-11/h1-6,19-20H,(H2,15,17)(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6388 kcal/mol

Physical Properties
Molecular Weight: 300.342 g/mol	logS: -4.86667	SlogP: 2.2435	Reactive groups: 0

Topological Properties
Globularity: 4.83002e-08	Sterimol/B1: 2.18431	Sterimol/B2: 2.18569	Sterimol/B3: 4.29788
Sterimol/B4: 6.94751	Sterimol/L: 14.4004

Surface and Volume Properties
Accessible surface: 507.494	Positive charged surface: 272.325	Negative charged surface: 224.041	Volume: 262.125
Hydrophobic surface: 245.975	Hydrophilic surface: 261.519

Pharmacophoric Properties
Hydrogen bond donors: 4	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.