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MMsINC code: MMs00921034

Type: Neutral
Formula: C₂₂H₂₂N₃S+

SMILES:

S(C)c1ccc(cc1)-c1[nH+]c2n(c1Nc1ccccc1C)C(=CC=C2)C

InChI:

InChI=1/C22H21N3S/c1-15-7-4-5-9-19(15)23-22-21(17-11-13-18(26-3)14-12-17)24-20-10-6-8-16(2)25(20)22/h4-14,23H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.746 kcal/mol

Physical Properties
Molecular Weight: 360.505 g/mol	logS: -6.40612	SlogP: 5.63072	Reactive groups: 0

Topological Properties
Globularity: 0.13796	Sterimol/B1: 2.20648	Sterimol/B2: 2.75422	Sterimol/B3: 6.23735
Sterimol/B4: 9.15476	Sterimol/L: 16.0753

Surface and Volume Properties
Accessible surface: 614.342	Positive charged surface: 366.95	Negative charged surface: 247.392	Volume: 366.125
Hydrophobic surface: 529.898	Hydrophilic surface: 84.444

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00921035
CHEMDIV-ZINC03911642