MMsINC Database Search


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MMsINC code: MMs01323449

Type: Neutral
Formula: C₂₀H₁₉N₂S+

SMILES:

s1cccc1Cc1[nH+]c2c(n1CCc1ccccc1)cccc2

InChI:

InChI=1/C20H18N2S/c1-2-7-16(8-3-1)12-13-22-19-11-5-4-10-18(19)21-20(22)15-17-9-6-14-23-17/h1-11,14H,12-13,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.461 kcal/mol

Physical Properties
Molecular Weight: 319.452 g/mol	logS: -4.94499	SlogP: 4.61674	Reactive groups: 0

Topological Properties
Globularity: 0.0914161	Sterimol/B1: 3.83727	Sterimol/B2: 3.97429	Sterimol/B3: 4.80838
Sterimol/B4: 7.73756	Sterimol/L: 14.5388

Surface and Volume Properties
Accessible surface: 577.935	Positive charged surface: 323.974	Negative charged surface: 253.961	Volume: 325.375
Hydrophobic surface: 540.929	Hydrophilic surface: 37.006

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01323450
ENAMINE-ZINC03238706