MMsINC Database Search


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MMsINC code: MMs00965641

Type: Neutral
Formula: C₂₄H₂₄N₄OS

SMILES:

S(Cc1cc(ccc1)C)c1nc2c(n1CC(=O)Nc1cc(C)c(cc1)C)cncc2

InChI:

InChI=1/C24H24N4OS/c1-16-5-4-6-19(11-16)15-30-24-27-21-9-10-25-13-22(21)28(24)14-23(29)26-20-8-7-17(2)18(3)12-20/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)=87.0911 kcal/mol

Physical Properties
Molecular Weight: 416.549 g/mol	logS: -7.24968	SlogP: 5.82036	Reactive groups: 0

Topological Properties
Globularity: 0.109162	Sterimol/B1: 2.42383	Sterimol/B2: 2.61119	Sterimol/B3: 5.31829
Sterimol/B4: 13.1656	Sterimol/L: 16.7591

Surface and Volume Properties
Accessible surface: 735.904	Positive charged surface: 469.898	Negative charged surface: 266.006	Volume: 410.375
Hydrophobic surface: 638.818	Hydrophilic surface: 97.086

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.