MMsINC Database Search


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MMsINC code: MMs00713784

Type: Neutral
Formula: C₂₄H₂₂N₄OS

SMILES:

S(C\C=C\c1ccccc1)c1nnc(n1CC=C)COc1c2ncccc2ccc1

InChI:

InChI=1/C24H22N4OS/c1-2-16-28-22(18-29-21-14-6-12-20-13-7-15-25-23(20)21)26-27-24(28)30-17-8-11-19-9-4-3-5-10-19/h2-15H,1,16-18H2/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.789 kcal/mol

Physical Properties
Molecular Weight: 414.533 g/mol	logS: -6.50912	SlogP: 5.9296	Reactive groups: 0

Topological Properties
Globularity: 0.0410534	Sterimol/B1: 2.16281	Sterimol/B2: 2.54577	Sterimol/B3: 6.18634
Sterimol/B4: 8.69968	Sterimol/L: 22.6878

Surface and Volume Properties
Accessible surface: 743.039	Positive charged surface: 423.662	Negative charged surface: 314.577	Volume: 404.375
Hydrophobic surface: 577.918	Hydrophilic surface: 165.121

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: 1

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Ions/Tautomers related molecules: no related molecules available.