MMsINC Database Search


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MMsINC code: MMs01675062

Type: Neutral
Formula: C₂₁H₂₀N₄O₂S

SMILES:

s1cc(nc1)-c1nc2c(n1CC(=O)NCCc1ccc(OC)cc1)cccc2

InChI:

InChI=1/C21H20N4O2S/c1-27-16-8-6-15(7-9-16)10-11-22-20(26)12-25-19-5-3-2-4-17(19)24-21(25)18-13-28-14-23-18/h2-9,13-14H,10-12H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5549 kcal/mol

Physical Properties
Molecular Weight: 392.483 g/mol	logS: -5.275	SlogP: 3.79367	Reactive groups: 0

Topological Properties
Globularity: 0.0578203	Sterimol/B1: 2.21698	Sterimol/B2: 4.63778	Sterimol/B3: 5.02179
Sterimol/B4: 8.38323	Sterimol/L: 18.5617

Surface and Volume Properties
Accessible surface: 682.676	Positive charged surface: 426.977	Negative charged surface: 255.698	Volume: 367.875
Hydrophobic surface: 582.521	Hydrophilic surface: 100.155

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.