MMsINC Database Search


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

MMsINC code: MMs03467467

Type: Neutral
Formula: C₂₁H₂₀N₃OS+

SMILES:

s1c(ccc1C(=O)N(C)c1ccccc1)-c1[n+](c2c([nH]1)cccc2)CC

InChI:

InChI=1/C21H19N3OS/c1-3-24-17-12-8-7-11-16(17)22-20(24)18-13-14-19(26-18)21(25)23(2)15-9-5-4-6-10-15/h4-14H,3H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.001 kcal/mol

Physical Properties
Molecular Weight: 362.477 g/mol	logS: -6.32654	SlogP: 4.7468	Reactive groups: 0

Topological Properties
Globularity: 0.0468408	Sterimol/B1: 1.969	Sterimol/B2: 2.40852	Sterimol/B3: 5.22726
Sterimol/B4: 6.39438	Sterimol/L: 19.5815

Surface and Volume Properties
Accessible surface: 611.272	Positive charged surface: 373.832	Negative charged surface: 237.44	Volume: 347.375
Hydrophobic surface: 512.055	Hydrophilic surface: 99.217

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: no related molecules available.