MMsINC Database Search


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MMsINC code: MMs00728309

Type: Neutral
Formula: C₂₂H₂₄N₄OS

SMILES:

S(CC(=O)NCCc1ccccc1)c1nnc(n1CC=C)Cc1ccccc1

InChI:

InChI=1/C22H24N4OS/c1-2-15-26-20(16-19-11-7-4-8-12-19)24-25-22(26)28-17-21(27)23-14-13-18-9-5-3-6-10-18/h2-12H,1,13-17H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6113 kcal/mol

Physical Properties
Molecular Weight: 392.527 g/mol	logS: -5.63345	SlogP: 3.77224	Reactive groups: 0

Topological Properties
Globularity: 0.0418233	Sterimol/B1: 2.47437	Sterimol/B2: 3.57353	Sterimol/B3: 4.48978
Sterimol/B4: 9.54362	Sterimol/L: 21.3968

Surface and Volume Properties
Accessible surface: 715.332	Positive charged surface: 417.417	Negative charged surface: 297.914	Volume: 390.875
Hydrophobic surface: 550.792	Hydrophilic surface: 164.54

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.