MMsINC Database Search


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MMsINC code: MMs01811248

Type: Neutral
Formula: C₂₆H₂₀N₄O₂S

SMILES:

S(CC(=O)c1ccc(cc1)-c1ccccc1)c1nnc(n1Cc1occc1)-c1ncccc1

InChI:

InChI=1/C26H20N4O2S/c31-24(21-13-11-20(12-14-21)19-7-2-1-3-8-19)18-33-26-29-28-25(23-10-4-5-15-27-23)30(26)17-22-9-6-16-32-22/h1-16H,17-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.269 kcal/mol

Physical Properties
Molecular Weight: 452.538 g/mol	logS: -8.94195	SlogP: 5.8898	Reactive groups: 0

Topological Properties
Globularity: 0.0220455	Sterimol/B1: 3.47128	Sterimol/B2: 3.92269	Sterimol/B3: 4.6296
Sterimol/B4: 7.08138	Sterimol/L: 22.6892

Surface and Volume Properties
Accessible surface: 738.452	Positive charged surface: 364.228	Negative charged surface: 363.153	Volume: 423.375
Hydrophobic surface: 624.267	Hydrophilic surface: 114.185

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.