MMsINC Database Search


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MMsINC code: MMs02295701

Type: Ionized
Formula: C₁₆H₂₁N₂OS+

SMILES:

s1c2c(cc1C1(NC(=O)C[NH3+])CCCCC1)cccc2

InChI:

InChI=1/C16H20N2OS/c17-11-15(19)18-16(8-4-1-5-9-16)14-10-12-6-2-3-7-13(12)20-14/h2-3,6-7,10H,1,4-5,8-9,11,17H2,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1562 kcal/mol

Physical Properties
Molecular Weight: 289.423 g/mol	logS: -4.32247	SlogP: 2.7303	Reactive groups: 0

Topological Properties
Globularity: 0.173518	Sterimol/B1: 3.10759	Sterimol/B2: 4.39262	Sterimol/B3: 4.55545
Sterimol/B4: 6.76737	Sterimol/L: 13.9938

Surface and Volume Properties
Accessible surface: 526.058	Positive charged surface: 370.617	Negative charged surface: 149.909	Volume: 288.25
Hydrophobic surface: 423.634	Hydrophilic surface: 102.424

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

Parent related molecule:

MMs02295700
NCID-ZINC01657623