MMsINC Database Search


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MMsINC code: MMs01053309

Type: Neutral
Formula: C₂₄H₂₄N₄OS

SMILES:

S(Cc1ccc(cc1)C)c1nc2cccnc2n1CC(=O)Nc1cc(ccc1)CC

InChI:

InChI=1/C24H24N4OS/c1-3-18-6-4-7-20(14-18)26-22(29)15-28-23-21(8-5-13-25-23)27-24(28)30-16-19-11-9-17(2)10-12-19/h4-14H,3,15-16H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9143 kcal/mol

Physical Properties
Molecular Weight: 416.549 g/mol	logS: -8.52804	SlogP: 5.76589	Reactive groups: 0

Topological Properties
Globularity: 0.066432	Sterimol/B1: 2.87553	Sterimol/B2: 3.35786	Sterimol/B3: 4.99729
Sterimol/B4: 11.9636	Sterimol/L: 18.7685

Surface and Volume Properties
Accessible surface: 745.702	Positive charged surface: 479.403	Negative charged surface: 266.3	Volume: 409.375
Hydrophobic surface: 627.554	Hydrophilic surface: 118.148

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.