MMsINC Database Search


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MMsINC code: MMs00564325

Type: Neutral
Formula: C₂₀H₁₈N₄O₂S

SMILES:

s1cncc1-c1nc2c(n1CC(=O)NCc1ccc(OC)cc1)cccc2

InChI:

InChI=1/C20H18N4O2S/c1-26-15-8-6-14(7-9-15)10-22-19(25)12-24-17-5-3-2-4-16(17)23-20(24)18-11-21-13-27-18/h2-9,11,13H,10,12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9765 kcal/mol

Physical Properties
Molecular Weight: 378.456 g/mol	logS: -5.21353	SlogP: 4.0176	Reactive groups: 0

Topological Properties
Globularity: 0.0311846	Sterimol/B1: 2.5969	Sterimol/B2: 3.94921	Sterimol/B3: 5.8496
Sterimol/B4: 6.76382	Sterimol/L: 18.7123

Surface and Volume Properties
Accessible surface: 649.855	Positive charged surface: 428.225	Negative charged surface: 221.63	Volume: 350
Hydrophobic surface: 531.454	Hydrophilic surface: 118.401

Pharmacophoric Properties
Hydrogen bond donors: 1	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.