MMsINC Database Search


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MMsINC code: MMs02614237

Type: Neutral
Formula: C₂₂H₁₈N₄S

SMILES:

s1cccc1-c1cc(cnc1)-c1nc(nc(NCC=C)c1)-c1ccccc1

InChI:

InChI=1/C22H18N4S/c1-2-10-24-21-13-19(25-22(26-21)16-7-4-3-5-8-16)17-12-18(15-23-14-17)20-9-6-11-27-20/h2-9,11-15H,1,10H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3357 kcal/mol

Physical Properties
Molecular Weight: 370.48 g/mol	logS: -6.76332	SlogP: 5.532	Reactive groups: 0

Topological Properties
Globularity: 0.00834232	Sterimol/B1: 2.097	Sterimol/B2: 2.25645	Sterimol/B3: 3.22676
Sterimol/B4: 11.6786	Sterimol/L: 18.1284

Surface and Volume Properties
Accessible surface: 653.357	Positive charged surface: 350.323	Negative charged surface: 292.138	Volume: 361.375
Hydrophobic surface: 520.551	Hydrophilic surface: 132.806

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.