MMsINC Database Search


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MMsINC code: MMs01432548

Type: Ionized
Formula: C₁₆H₂₁N₂OS+

SMILES:

s1cccc1C[NH+](CC(=O)NC(C)c1ccccc1)C

InChI:

InChI=1/C16H20N2OS/c1-13(14-7-4-3-5-8-14)17-16(19)12-18(2)11-15-9-6-10-20-15/h3-10,13H,11-12H2,1-2H3,(H,17,19)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7214 kcal/mol

Physical Properties
Molecular Weight: 289.423 g/mol	logS: -3.30629	SlogP: 2.0021	Reactive groups: 0

Topological Properties
Globularity: 0.0652503	Sterimol/B1: 2.03923	Sterimol/B2: 3.19801	Sterimol/B3: 3.83808
Sterimol/B4: 6.41162	Sterimol/L: 17.6473

Surface and Volume Properties
Accessible surface: 573.084	Positive charged surface: 354.509	Negative charged surface: 218.575	Volume: 298.625
Hydrophobic surface: 490.376	Hydrophilic surface: 82.708

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs01432547
ENAMINE-ZINC03422209