MMsINC Database Search


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

MMsINC code: MMs02619076

Type: Neutral
Formula: C₁₆H₁₆N₅S+

SMILES:

S1C=C(n2c3c([n+](c12)Cc1cnc(nc1N)C)cccc3)C

InChI:

InChI=1/C16H16N5S/c1-10-9-22-16-20(8-12-7-18-11(2)19-15(12)17)13-5-3-4-6-14(13)21(10)16/h3-7,9H,8H2,1-2H3,(H2,17,18,19)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7386 kcal/mol

Physical Properties
Molecular Weight: 310.405 g/mol	logS: -3.78515	SlogP: 2.84812	Reactive groups: 0

Topological Properties
Globularity: 0.1431	Sterimol/B1: 3.14105	Sterimol/B2: 3.90528	Sterimol/B3: 5.10002
Sterimol/B4: 7.35591	Sterimol/L: 13.8455

Surface and Volume Properties
Accessible surface: 514.82	Positive charged surface: 320.383	Negative charged surface: 194.436	Volume: 292.125
Hydrophobic surface: 401.579	Hydrophilic surface: 113.241

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.