MMsINC Database Search


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MMsINC code: MMs02024286

Type: Neutral
Formula: C₂₀H₁₈N₆O₂S

SMILES:

S(CC(=O)Nc1ccccc1OC)c1ncnc2n(nnc12)-c1ccc(cc1)C

InChI:

InChI=1/C20H18N6O2S/c1-13-7-9-14(10-8-13)26-19-18(24-25-26)20(22-12-21-19)29-11-17(27)23-15-5-3-4-6-16(15)28-2/h3-10,12H,11H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.656 kcal/mol

Physical Properties
Molecular Weight: 406.47 g/mol	logS: -6.39528	SlogP: 3.25832	Reactive groups: 0

Topological Properties
Globularity: 0.00782808	Sterimol/B1: 2.8711	Sterimol/B2: 2.95429	Sterimol/B3: 4.53142
Sterimol/B4: 5.44587	Sterimol/L: 22.4156

Surface and Volume Properties
Accessible surface: 691.905	Positive charged surface: 426.407	Negative charged surface: 265.497	Volume: 370.625
Hydrophobic surface: 508.632	Hydrophilic surface: 183.273

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.