MMsINC Database Search


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MMsINC code: MMs03534951

Type: Neutral
Formula: C₂₁H₂₁N₄OS+

SMILES:

s1c(ccc1C)-c1nc2c(cccc2)c(c1)C(=O)NCCC[n+]1cc[nH]c1

InChI:

InChI=1/C21H20N4OS/c1-15-7-8-20(27-15)19-13-17(16-5-2-3-6-18(16)24-19)21(26)23-9-4-11-25-12-10-22-14-25/h2-3,5-8,10,12-14H,4,9,11H2,1H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2675 kcal/mol

Physical Properties
Molecular Weight: 377.492 g/mol	logS: -4.92062	SlogP: 3.97382	Reactive groups: 0

Topological Properties
Globularity: 0.0248891	Sterimol/B1: 2.02651	Sterimol/B2: 3.51494	Sterimol/B3: 3.63798
Sterimol/B4: 12.8959	Sterimol/L: 16.7373

Surface and Volume Properties
Accessible surface: 672.567	Positive charged surface: 456.454	Negative charged surface: 210.52	Volume: 364.75
Hydrophobic surface: 514.379	Hydrophilic surface: 158.188

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.