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MMsINC code: MMs02594560

Type: Neutral
Formula: C₁₇H₁₂N₄OS

SMILES:

S1\C(=C/c2c3c([nH]c2)cccc3)\C(=O)N=C1Nc1ncccc1

InChI:

InChI=1/C17H12N4OS/c22-16-14(9-11-10-19-13-6-2-1-5-12(11)13)23-17(21-16)20-15-7-3-4-8-18-15/h1-10,19H,(H,18,20,21,22)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2512 kcal/mol

Physical Properties
Molecular Weight: 320.376 g/mol	logS: -4.35231	SlogP: 3.6453	Reactive groups: 0

Topological Properties
Globularity: 0.00487087	Sterimol/B1: 2.15449	Sterimol/B2: 2.93099	Sterimol/B3: 3.28475
Sterimol/B4: 5.47856	Sterimol/L: 18.6479

Surface and Volume Properties
Accessible surface: 553.13	Positive charged surface: 297.61	Negative charged surface: 249.769	Volume: 288
Hydrophobic surface: 379.179	Hydrophilic surface: 173.951

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

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Ions/Tautomers related molecules: no related molecules available.