MMsINC Database Search


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

MMsINC code: MMs00306792

Type: Neutral
Formula: C₁₈H₁₈N₃OS+

SMILES:

s1c(cnc1NC(=O)C[n+]1ccc(cc1)Cc1ccccc1)C

InChI:

InChI=1/C18H17N3OS/c1-14-12-19-18(23-14)20-17(22)13-21-9-7-16(8-10-21)11-15-5-3-2-4-6-15/h2-10,12H,11,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0228 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -3.89393	SlogP: 3.23489	Reactive groups: 0

Topological Properties
Globularity: 0.0509579	Sterimol/B1: 3.13295	Sterimol/B2: 3.6231	Sterimol/B3: 3.62669
Sterimol/B4: 4.52195	Sterimol/L: 19.8826

Surface and Volume Properties
Accessible surface: 602.977	Positive charged surface: 390.77	Negative charged surface: 212.206	Volume: 315.75
Hydrophobic surface: 509.054	Hydrophilic surface: 93.923

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