MMsINC Database Search


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MMsINC code: MMs01053306

Type: Neutral
Formula: C₂₄H₂₄N₄OS

SMILES:

S(Cc1ccc(cc1)C)c1nc2cccnc2n1CC(=O)Nc1cc(cc(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3377 kcal/mol

Physical Properties
Molecular Weight: 416.549 g/mol	logS: -8.48674	SlogP: 5.82036	Reactive groups: 0

Topological Properties
Globularity: 0.0969513	Sterimol/B1: 2.39336	Sterimol/B2: 3.38846	Sterimol/B3: 5.11439
Sterimol/B4: 12.0987	Sterimol/L: 18.4639

Surface and Volume Properties
Accessible surface: 747.99	Positive charged surface: 475.212	Negative charged surface: 272.778	Volume: 407.875
Hydrophobic surface: 657.141	Hydrophilic surface: 90.849

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.