MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02031280

Type: Neutral
Formula: C₂₁H₁₉N₄S+

SMILES:

S(Cc1ccccc1C)c1nnc(cc1)-c1ccc(-n2cc[nH+]c2)cc1

InChI:

InChI=1/C21H18N4S/c1-16-4-2-3-5-18(16)14-26-21-11-10-20(23-24-21)17-6-8-19(9-7-17)25-13-12-22-15-25/h2-13,15H,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6844 kcal/mol

Physical Properties
Molecular Weight: 359.477 g/mol	logS: -6.38692	SlogP: 4.61552	Reactive groups: 0

Topological Properties
Globularity: 0.0297218	Sterimol/B1: 2.14543	Sterimol/B2: 2.33991	Sterimol/B3: 5.39254
Sterimol/B4: 6.01394	Sterimol/L: 22.2909

Surface and Volume Properties
Accessible surface: 655.633	Positive charged surface: 408.52	Negative charged surface: 242.353	Volume: 356.625
Hydrophobic surface: 470.995	Hydrophilic surface: 184.638

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02031281
IFLAB-ZINC04251311