MMsINC Database Search


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MMsINC code: MMs00965639

Type: Neutral
Formula: C₂₄H₂₄N₄OS

SMILES:

S(Cc1cc(ccc1)C)c1nc2c(n1CC(=O)Nc1ccc(cc1C)C)cncc2

InChI:

InChI=1/C24H24N4OS/c1-16-5-4-6-19(12-16)15-30-24-27-21-9-10-25-13-22(21)28(24)14-23(29)26-20-8-7-17(2)11-18(20)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)=82.7449 kcal/mol

Physical Properties
Molecular Weight: 416.549 g/mol	logS: -6.93623	SlogP: 5.82036	Reactive groups: 0

Topological Properties
Globularity: 0.123115	Sterimol/B1: 2.36042	Sterimol/B2: 2.8544	Sterimol/B3: 5.60569
Sterimol/B4: 12.4075	Sterimol/L: 16.1208

Surface and Volume Properties
Accessible surface: 737.94	Positive charged surface: 471.659	Negative charged surface: 266.281	Volume: 409.75
Hydrophobic surface: 651.228	Hydrophilic surface: 86.712

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.