MMsINC Database Search


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

MMsINC code: MMs03550744

Type: Neutral
Formula: C₂₁H₂₀N₃OS+

SMILES:

s1cccc1C(=O)NC(C)c1[n+](c2c([nH]1)cccc2)Cc1ccccc1

InChI:

InChI=1/C21H19N3OS/c1-15(22-21(25)19-12-7-13-26-19)20-23-17-10-5-6-11-18(17)24(20)14-16-8-3-2-4-9-16/h2-13,15H,14H2,1H3,(H,22,25)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2351 kcal/mol

Physical Properties
Molecular Weight: 362.477 g/mol	logS: -5.32183	SlogP: 4.4181	Reactive groups: 0

Topological Properties
Globularity: 0.181988	Sterimol/B1: 2.14827	Sterimol/B2: 4.56865	Sterimol/B3: 6.85273
Sterimol/B4: 7.39619	Sterimol/L: 15.7865

Surface and Volume Properties
Accessible surface: 612.411	Positive charged surface: 322.492	Negative charged surface: 289.919	Volume: 351
Hydrophobic surface: 524.9	Hydrophilic surface: 87.511

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

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.