MMsINC Database Search


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MMsINC code: MMs03532147

Type: Neutral
Formula: C₂₄H₂₄N₄O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1\C=N\c1nc2c(n1C(C)C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C24H24N4O2S/c1-17(2)28-23-11-7-6-10-22(23)26-24(28)25-16-19-8-4-5-9-21(19)27-31(29,30)20-14-12-18(3)13-15-20/h4-17,27H,1-3H3/b25-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1144 kcal/mol

Physical Properties
Molecular Weight: 432.548 g/mol	logS: -7.01525	SlogP: 5.57252	Reactive groups: 0

Topological Properties
Globularity: 0.210344	Sterimol/B1: 2.25261	Sterimol/B2: 2.48939	Sterimol/B3: 7.21168
Sterimol/B4: 9.36248	Sterimol/L: 15.9204

Surface and Volume Properties
Accessible surface: 656.398	Positive charged surface: 375.829	Negative charged surface: 280.569	Volume: 408.5
Hydrophobic surface: 548.749	Hydrophilic surface: 107.649

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.