MMsINC Database Search


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

MMsINC code: MMs01292770

Type: Neutral
Formula: C₂₃H₂₄N₃S+

SMILES:

s1c2c([n+](CC)c1C=C1C=C(N(Cc3ccncc3)C(=C1)C)C)cccc2

InChI:

InChI=1/C23H24N3S/c1-4-25-21-7-5-6-8-22(21)27-23(25)15-20-13-17(2)26(18(3)14-20)16-19-9-11-24-12-10-19/h5-15H,4,16H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.834 kcal/mol

Physical Properties
Molecular Weight: 374.532 g/mol	logS: -4.30156	SlogP: 5.8433	Reactive groups: 0

Topological Properties
Globularity: 0.0982085	Sterimol/B1: 2.49279	Sterimol/B2: 4.37141	Sterimol/B3: 5.01864
Sterimol/B4: 7.89841	Sterimol/L: 16.5003

Surface and Volume Properties
Accessible surface: 630.188	Positive charged surface: 404.591	Negative charged surface: 221.777	Volume: 380.25
Hydrophobic surface: 565.25	Hydrophilic surface: 64.938

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.