MMsINC Database Search


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MMsINC code: MMs00285814

Type: Neutral
Formula: C₂₂H₁₉N₂S+

SMILES:

S(C(c1ccccc1)c1ccccc1)c1[nH+]c(c[nH]1)-c1ccccc1

InChI:

InChI=1/C22H18N2S/c1-4-10-17(11-5-1)20-16-23-22(24-20)25-21(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16,21H,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4123 kcal/mol

Physical Properties
Molecular Weight: 343.474 g/mol	logS: -7.51883	SlogP: 5.473	Reactive groups: 0

Topological Properties
Globularity: 0.0840603	Sterimol/B1: 3.44211	Sterimol/B2: 3.7839	Sterimol/B3: 4.31414
Sterimol/B4: 7.55661	Sterimol/L: 17.1791

Surface and Volume Properties
Accessible surface: 610.789	Positive charged surface: 358.286	Negative charged surface: 252.503	Volume: 348.25
Hydrophobic surface: 527.562	Hydrophilic surface: 83.227

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

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Ions/Tautomers related molecules

MMs00285815
ASINEX-ZINC03094678