MMsINC Database Search


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MMsINC code: MMs01724778

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1106 kcal/mol

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

Topological Properties
Globularity: 0.300596	Sterimol/B1: 2.33834	Sterimol/B2: 4.64626	Sterimol/B3: 6.11518
Sterimol/B4: 7.32466	Sterimol/L: 12.2754

Surface and Volume Properties
Accessible surface: 532.994	Positive charged surface: 366.726	Negative charged surface: 166.268	Volume: 305.5
Hydrophobic surface: 452.788	Hydrophilic surface: 80.206

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

MMs01724779
FDA-ZINC00000480