MMsINC Database Search


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

MMsINC code: MMs01680995

Type: Neutral
Formula: C₁₉H₁₈N₃S+

SMILES:

S(Cc1[nH+]c2n(c1)C=CC=C2C)c1nc2c(cccc2)c(c1)C

InChI:

InChI=1/C19H17N3S/c1-13-6-5-9-22-11-15(20-19(13)22)12-23-18-10-14(2)16-7-3-4-8-17(16)21-18/h3-11H,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1862 kcal/mol

Physical Properties
Molecular Weight: 320.44 g/mol	logS: -4.92422	SlogP: 4.60512	Reactive groups: 0

Topological Properties
Globularity: 0.0607923	Sterimol/B1: 2.32634	Sterimol/B2: 3.37658	Sterimol/B3: 5.75268
Sterimol/B4: 6.32079	Sterimol/L: 17.7241

Surface and Volume Properties
Accessible surface: 590.319	Positive charged surface: 378.92	Negative charged surface: 206.663	Volume: 318.25
Hydrophobic surface: 477.097	Hydrophilic surface: 113.222

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs01680996
ENAMINE-ZINC06589888