MMsINC Database Search


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MMsINC code: MMs02112193

Type: Neutral
Formula: C₂₀H₁₉N₃S

SMILES:

S(Cc1nc(nc(NCC=C)c1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H19N3S/c1-2-13-21-19-14-17(15-24-18-11-7-4-8-12-18)22-20(23-19)16-9-5-3-6-10-16/h2-12,14H,1,13,15H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6868 kcal/mol

Physical Properties
Molecular Weight: 333.459 g/mol	logS: -6.51957	SlogP: 5.3002	Reactive groups: 0

Topological Properties
Globularity: 0.0555808	Sterimol/B1: 2.34626	Sterimol/B2: 3.38661	Sterimol/B3: 4.32071
Sterimol/B4: 12.9772	Sterimol/L: 16.8099

Surface and Volume Properties
Accessible surface: 638.06	Positive charged surface: 357.645	Negative charged surface: 274.686	Volume: 335.875
Hydrophobic surface: 493.694	Hydrophilic surface: 144.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.