MMsINC Database Search


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MMsINC code: MMs01774291

Type: Neutral
Formula: C₂₅H₂₂N₄S

SMILES:

s1cc(nc1/C(=C\Nc1cc2c(nccc2)cc1)/C#N)-c1ccc(cc1)CC(C)C

InChI:

InChI=1/C25H22N4S/c1-17(2)12-18-5-7-19(8-6-18)24-16-30-25(29-24)21(14-26)15-28-22-9-10-23-20(13-22)4-3-11-27-23/h3-11,13,15-17,28H,12H2,1-2H3/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.861 kcal/mol

Physical Properties
Molecular Weight: 410.545 g/mol	logS: -7.31352	SlogP: 6.53335	Reactive groups: 0

Topological Properties
Globularity: 0.0106457	Sterimol/B1: 2.48795	Sterimol/B2: 3.68447	Sterimol/B3: 4.13344
Sterimol/B4: 5.86129	Sterimol/L: 23.9595

Surface and Volume Properties
Accessible surface: 723.457	Positive charged surface: 395.885	Negative charged surface: 322.394	Volume: 406
Hydrophobic surface: 573.006	Hydrophilic surface: 150.451

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.