MMsINC Database Search


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MMsINC code: MMs01725302

Type: Neutral
Formula: C₁₈H₂₁N₂S+

SMILES:

S1c2c(N(c3c1cccc3)CC1CC[NH+](C1)C)cccc2

InChI:

InChI=1/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9929 kcal/mol

Physical Properties
Molecular Weight: 297.446 g/mol	logS: -4.04064	SlogP: 2.8239	Reactive groups: 0

Topological Properties
Globularity: 0.270448	Sterimol/B1: 2.45195	Sterimol/B2: 5.13174	Sterimol/B3: 5.5244
Sterimol/B4: 7.17504	Sterimol/L: 11.2756

Surface and Volume Properties
Accessible surface: 536.729	Positive charged surface: 367.959	Negative charged surface: 168.77	Volume: 304.625
Hydrophobic surface: 455.278	Hydrophilic surface: 81.451

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs01725303
FDA-ZINC00896683