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MMsINC code: MMs02595519

Type: Neutral
Formula: C₁₇H₁₂N₄OS

SMILES:

S1\C(=C\c2c3c([nH]c2)cccc3)\C(=O)N=C1Nc1cccnc1

InChI:

InChI=1/C17H12N4OS/c22-16-15(8-11-9-19-14-6-2-1-5-13(11)14)23-17(21-16)20-12-4-3-7-18-10-12/h1-10,19H,(H,20,21,22)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5324 kcal/mol

Physical Properties
Molecular Weight: 320.376 g/mol	logS: -4.04105	SlogP: 3.6453	Reactive groups: 0

Topological Properties
Globularity: 0.0347551	Sterimol/B1: 2.097	Sterimol/B2: 4.01644	Sterimol/B3: 4.49562
Sterimol/B4: 4.70605	Sterimol/L: 17.4909

Surface and Volume Properties
Accessible surface: 545.087	Positive charged surface: 314.045	Negative charged surface: 226.287	Volume: 287.375
Hydrophobic surface: 377.061	Hydrophilic surface: 168.026

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.