MMsINC Database Search


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MMsINC code: MMs01053322

Type: Neutral
Formula: C₂₄H₂₄N₄OS

SMILES:

S(Cc1ccc(cc1)C)c1nc2cccnc2n1CC(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C24H24N4OS/c1-16-7-10-19(11-8-16)15-30-24-27-20-5-4-12-25-23(20)28(24)14-22(29)26-21-13-17(2)6-9-18(21)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)=90.7713 kcal/mol

Physical Properties
Molecular Weight: 416.549 g/mol	logS: -8.17329	SlogP: 5.82036	Reactive groups: 0

Topological Properties
Globularity: 0.134063	Sterimol/B1: 2.87602	Sterimol/B2: 4.11509	Sterimol/B3: 5.52018
Sterimol/B4: 11.2479	Sterimol/L: 17.3908

Surface and Volume Properties
Accessible surface: 744.609	Positive charged surface: 471.277	Negative charged surface: 273.332	Volume: 407.5
Hydrophobic surface: 662.171	Hydrophilic surface: 82.438

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.