MMsINC Database Search


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MMsINC code: MMs02418587

Type: Neutral
Formula: C₂₁H₂₂NS+

SMILES:

S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC[NH3+]

InChI:

InChI=1/C21H21NS/c22-16-17-23-21(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17,22H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5217 kcal/mol

Physical Properties
Molecular Weight: 320.48 g/mol	logS: -5.55309	SlogP: 4.2651	Reactive groups: 0

Topological Properties
Globularity: 0.427195	Sterimol/B1: 2.58024	Sterimol/B2: 3.28525	Sterimol/B3: 6.5717
Sterimol/B4: 9.69462	Sterimol/L: 13.9107

Surface and Volume Properties
Accessible surface: 579.902	Positive charged surface: 377.148	Negative charged surface: 202.754	Volume: 340.5
Hydrophobic surface: 480.876	Hydrophilic surface: 99.026

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02418588
NCID-ZINC04958385