MMsINC Database Search


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MMsINC code: MMs03510411

Type: Neutral
Formula: C₂₄H₁₈N₄OS

SMILES:

S(CC(=O)Nc1c2ncccc2ccc1)c1nc(cc(-c2ccccc2)c1C#N)C

InChI:

InChI=1/C24H18N4OS/c1-16-13-19(17-7-3-2-4-8-17)20(14-25)24(27-16)30-15-22(29)28-21-11-5-9-18-10-6-12-26-23(18)21/h2-13H,15H2,1H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.329 kcal/mol

Physical Properties
Molecular Weight: 410.501 g/mol	logS: -7.13507	SlogP: 5.2077	Reactive groups: 0

Topological Properties
Globularity: 0.0211672	Sterimol/B1: 2.05367	Sterimol/B2: 2.69825	Sterimol/B3: 3.9533
Sterimol/B4: 8.63387	Sterimol/L: 21.3381

Surface and Volume Properties
Accessible surface: 702.119	Positive charged surface: 405.286	Negative charged surface: 287.11	Volume: 388
Hydrophobic surface: 556.26	Hydrophilic surface: 145.859

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.