MMsINC Database Search


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MMsINC code: MMs01065360

Type: Neutral
Formula: C₂₂H₂₀N₄OS

SMILES:

S(C)c1nc(-c2ccccc2)c(cn1)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H20N4OS/c1-28-22-25-14-18(20(26-22)15-7-3-2-4-8-15)21(27)23-12-11-16-13-24-19-10-6-5-9-17(16)19/h2-10,13-14,24H,11-12H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6059 kcal/mol

Physical Properties
Molecular Weight: 388.495 g/mol	logS: -6.57146	SlogP: 4.31927	Reactive groups: 0

Topological Properties
Globularity: 0.0903961	Sterimol/B1: 2.04439	Sterimol/B2: 4.61103	Sterimol/B3: 4.82248
Sterimol/B4: 11.025	Sterimol/L: 18.0225

Surface and Volume Properties
Accessible surface: 679.707	Positive charged surface: 402.198	Negative charged surface: 270.796	Volume: 371.75
Hydrophobic surface: 538.563	Hydrophilic surface: 141.144

Pharmacophoric Properties
Hydrogen bond donors: 2	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.