MMsINC Database Search


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MMsINC code: MMs01053319

Type: Neutral
Formula: C₂₄H₂₄N₄OS

SMILES:

S(Cc1ccc(cc1)C)c1nc2cccnc2n1CC(=O)NCCc1ccccc1

InChI:

InChI=1/C24H24N4OS/c1-18-9-11-20(12-10-18)17-30-24-27-21-8-5-14-26-23(21)28(24)16-22(29)25-15-13-19-6-3-2-4-7-19/h2-12,14H,13,15-17H2,1H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5637 kcal/mol

Physical Properties
Molecular Weight: 416.549 g/mol	logS: -7.54441	SlogP: 4.92369	Reactive groups: 0

Topological Properties
Globularity: 0.0579176	Sterimol/B1: 2.28362	Sterimol/B2: 3.57191	Sterimol/B3: 3.57499
Sterimol/B4: 13.2747	Sterimol/L: 18.9501

Surface and Volume Properties
Accessible surface: 761.641	Positive charged surface: 479.765	Negative charged surface: 281.875	Volume: 410.125
Hydrophobic surface: 664.583	Hydrophilic surface: 97.058

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.