MMsINC Database Search


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MMsINC code: MMs02964937

Type: Neutral
Formula: C₂₁H₂₂N₄OS

SMILES:

S=C1N=C(NCc2ccc(cc2)C(=O)N2CCCCC2)c2c(N1)cccc2

InChI:

InChI=1/C21H22N4OS/c26-20(25-12-4-1-5-13-25)16-10-8-15(9-11-16)14-22-19-17-6-2-3-7-18(17)23-21(27)24-19/h2-3,6-11H,1,4-5,12-14H2,(H2,22,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.93 kcal/mol

Physical Properties
Molecular Weight: 378.5 g/mol	logS: -5.82982	SlogP: 3.8259	Reactive groups: 0

Topological Properties
Globularity: 0.0415763	Sterimol/B1: 2.45047	Sterimol/B2: 3.38299	Sterimol/B3: 4.07379
Sterimol/B4: 8.39486	Sterimol/L: 18.0791

Surface and Volume Properties
Accessible surface: 658.629	Positive charged surface: 402.162	Negative charged surface: 256.467	Volume: 360.25
Hydrophobic surface: 492.761	Hydrophilic surface: 165.868

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.