MMsINC Database Search


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MMsINC code: MMs01294625

Type: Neutral
Formula: C₂₁H₁₇N₂S+

SMILES:

s1cccc1-c1[n+](c2n(c1)-c1c(CC2)cccc1)-c1ccccc1

InChI:

InChI=1/C21H17N2S/c1-2-8-17(9-3-1)23-19(20-11-6-14-24-20)15-22-18-10-5-4-7-16(18)12-13-21(22)23/h1-11,14-15H,12-13H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7636 kcal/mol

Physical Properties
Molecular Weight: 329.447 g/mol	logS: -5.4689	SlogP: 4.58104	Reactive groups: 0

Topological Properties
Globularity: 0.0581524	Sterimol/B1: 2.17156	Sterimol/B2: 3.41856	Sterimol/B3: 3.45139
Sterimol/B4: 9.18222	Sterimol/L: 14.9534

Surface and Volume Properties
Accessible surface: 550.993	Positive charged surface: 326.608	Negative charged surface: 224.385	Volume: 322.125
Hydrophobic surface: 521.789	Hydrophilic surface: 29.204

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: 0

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Ions/Tautomers related molecules: no related molecules available.