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MMsINC code: MMs00965665

Type: Neutral
Formula: C₂₂H₂₂N₃S+

SMILES:

S(Cc1ccc(cc1)C)c1[nH+]c2c(n1Cc1ccccc1C)cncc2

InChI:

InChI=1/C22H21N3S/c1-16-7-9-18(10-8-16)15-26-22-24-20-11-12-23-13-21(20)25(22)14-19-6-4-3-5-17(19)2/h3-13H,14-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1877 kcal/mol

Physical Properties
Molecular Weight: 360.505 g/mol	logS: -6.52284	SlogP: 5.34064	Reactive groups: 0

Topological Properties
Globularity: 0.0926619	Sterimol/B1: 3.56657	Sterimol/B2: 3.92618	Sterimol/B3: 5.55729
Sterimol/B4: 6.6123	Sterimol/L: 16.4044

Surface and Volume Properties
Accessible surface: 626.999	Positive charged surface: 397.978	Negative charged surface: 229.021	Volume: 367.5
Hydrophobic surface: 526.683	Hydrophilic surface: 100.316

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00965666
CHEMDIV-ZINC04913731