MMsINC Database Search


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MMsINC code: MMs01013840

Type: Neutral
Formula: C₂₄H₂₄N₄OS

SMILES:

S(Cc1ccc(cc1)C(=O)NCC)c1nc2c(n1Cc1ccccc1C)cncc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4953 kcal/mol

Physical Properties
Molecular Weight: 416.549 g/mol	logS: -6.54665	SlogP: 5.36282	Reactive groups: 0

Topological Properties
Globularity: 0.0746936	Sterimol/B1: 2.63828	Sterimol/B2: 5.65445	Sterimol/B3: 5.91451
Sterimol/B4: 6.8686	Sterimol/L: 19.476

Surface and Volume Properties
Accessible surface: 730.96	Positive charged surface: 467.025	Negative charged surface: 263.935	Volume: 407.75
Hydrophobic surface: 598.47	Hydrophilic surface: 132.49

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.