MMsINC Database Search


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MMsINC code: MMs01419821

Type: Neutral
Formula: C₂₀H₂₂N₄OS

SMILES:

S(CC(=O)N(CC)c1ccccc1)c1nnc(n1C)-c1cc(ccc1)C

InChI:

InChI=1/C20H22N4OS/c1-4-24(17-11-6-5-7-12-17)18(25)14-26-20-22-21-19(23(20)3)16-10-8-9-15(2)13-16/h5-13H,4,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2538 kcal/mol

Physical Properties
Molecular Weight: 366.489 g/mol	logS: -6.87776	SlogP: 4.29492	Reactive groups: 0

Topological Properties
Globularity: 0.0266858	Sterimol/B1: 2.52143	Sterimol/B2: 3.1804	Sterimol/B3: 4.2688
Sterimol/B4: 7.10523	Sterimol/L: 20.5565

Surface and Volume Properties
Accessible surface: 654.331	Positive charged surface: 388.618	Negative charged surface: 265.713	Volume: 356.375
Hydrophobic surface: 534.289	Hydrophilic surface: 120.042

Pharmacophoric Properties
Hydrogen bond donors: 0	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.