MMsINC Database Search


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MMsINC code: MMs02300088

Type: Neutral
Formula: C₂₁H₂₂N₄OS

SMILES:

S=C(Nc1ccccc1)c1c(N)c([nH]c1NCCC)C(=O)c1ccccc1

InChI:

InChI=1/C21H22N4OS/c1-2-13-23-20-16(21(27)24-15-11-7-4-8-12-15)17(22)18(25-20)19(26)14-9-5-3-6-10-14/h3-12,23,25H,2,13,22H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.491 kcal/mol

Physical Properties
Molecular Weight: 378.5 g/mol	logS: -5.61636	SlogP: 4.4374	Reactive groups: 0

Topological Properties
Globularity: 0.121246	Sterimol/B1: 2.14568	Sterimol/B2: 3.72089	Sterimol/B3: 5.18881
Sterimol/B4: 11.1515	Sterimol/L: 17.1053

Surface and Volume Properties
Accessible surface: 675.643	Positive charged surface: 388.273	Negative charged surface: 287.371	Volume: 366.75
Hydrophobic surface: 489.782	Hydrophilic surface: 185.861

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.