MMsINC Database Search


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MMsINC code: MMs01015477

Type: Neutral
Formula: C₂₄H₂₄N₄OS

SMILES:

S(Cc1ccccc1C)c1nc2c(n1CC(=O)Nc1cc(cc(c1)C)C)cncc2

InChI:

InChI=1/C24H24N4OS/c1-16-10-17(2)12-20(11-16)26-23(29)14-28-22-13-25-9-8-21(22)27-24(28)30-15-19-7-5-4-6-18(19)3/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)=85.8862 kcal/mol

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

Topological Properties
Globularity: 0.11374	Sterimol/B1: 2.35622	Sterimol/B2: 5.91118	Sterimol/B3: 6.20852
Sterimol/B4: 8.66043	Sterimol/L: 17.3456

Surface and Volume Properties
Accessible surface: 727.834	Positive charged surface: 467.472	Negative charged surface: 260.362	Volume: 407.75
Hydrophobic surface: 634.06	Hydrophilic surface: 93.774

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.