MMsINC Database Search


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MMsINC code: MMs00278894

Type: Neutral
Formula: C₂₀H₂₃N₂S+

SMILES:

S1c2c(N(c3c1cccc3)CC#CC[NH+](CC)CC)cccc2

InChI:

InChI=1/C20H22N2S/c1-3-21(4-2)15-9-10-16-22-17-11-5-7-13-19(17)23-20-14-8-6-12-18(20)22/h5-8,11-14H,3-4,15-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5747 kcal/mol

Physical Properties
Molecular Weight: 323.484 g/mol	logS: -5.19636	SlogP: 3.21741	Reactive groups: 0

Topological Properties
Globularity: 0.21034	Sterimol/B1: 3.2837	Sterimol/B2: 4.40743	Sterimol/B3: 4.90116
Sterimol/B4: 8.05558	Sterimol/L: 13.3179

Surface and Volume Properties
Accessible surface: 582.275	Positive charged surface: 374.534	Negative charged surface: 207.742	Volume: 340.5
Hydrophobic surface: 454.736	Hydrophilic surface: 127.539

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs00278895
ASINEX-ZINC02836083