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MMsINC code: MMs01455694

Type: Neutral
Formula: C₂₃H₂₁N₂S+

SMILES:

s1c(ncc1C[NH2+]C(c1ccccc1)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H20N2S/c1-4-10-18(11-5-1)22(19-12-6-2-7-13-19)24-16-21-17-25-23(26-21)20-14-8-3-9-15-20/h1-15,17,22,24H,16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4743 kcal/mol

Physical Properties
Molecular Weight: 357.501 g/mol	logS: -6.345	SlogP: 5.025	Reactive groups: 0

Topological Properties
Globularity: 0.0679859	Sterimol/B1: 3.82063	Sterimol/B2: 3.98413	Sterimol/B3: 5.63166
Sterimol/B4: 6.46033	Sterimol/L: 16.9635

Surface and Volume Properties
Accessible surface: 659.844	Positive charged surface: 379.062	Negative charged surface: 280.782	Volume: 368.5
Hydrophobic surface: 625.019	Hydrophilic surface: 34.825

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

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Ions/Tautomers related molecules

MMs01455695
ENAMINE-ZINC03458675