MMsINC Database Search


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MMsINC code: MMs03585409

Type: Neutral
Formula: C₂₂H₂₂N₃S+

SMILES:

S\1c2c(N(C)/C/1=C\c1cc([n+](Cc3cccnc3)c(c1)C)C)cccc2

InChI:

InChI=1/C22H22N3S/c1-16-11-19(12-17(2)25(16)15-18-7-6-10-23-14-18)13-22-24(3)20-8-4-5-9-21(20)26-22/h4-14H,15H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.727 kcal/mol

Physical Properties
Molecular Weight: 360.505 g/mol	logS: -4.03007	SlogP: 4.84114	Reactive groups: 0

Topological Properties
Globularity: 0.124193	Sterimol/B1: 2.84821	Sterimol/B2: 3.01782	Sterimol/B3: 5.94851
Sterimol/B4: 8.07474	Sterimol/L: 15.2923

Surface and Volume Properties
Accessible surface: 595.594	Positive charged surface: 369.248	Negative charged surface: 226.345	Volume: 356.125
Hydrophobic surface: 512.082	Hydrophilic surface: 83.512

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.