MMsINC Database Search


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MMsINC code: MMs01992987

Type: Ionized
Formula: C₁₈H₂₂N₃O₂S+

SMILES:

s1cccc1\C=C(\NC(=O)c1ccccc1)/C(=O)NCC[NH+](C)C

InChI:

InChI=1/C18H21N3O2S/c1-21(2)11-10-19-18(23)16(13-15-9-6-12-24-15)20-17(22)14-7-4-3-5-8-14/h3-9,12-13H,10-11H2,1-2H3,(H,19,23)(H,20,22)/p+1/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7903 kcal/mol

Physical Properties
Molecular Weight: 344.459 g/mol	logS: -3.72302	SlogP: 0.7797	Reactive groups: 0

Topological Properties
Globularity: 0.0491763	Sterimol/B1: 2.45542	Sterimol/B2: 4.36186	Sterimol/B3: 5.2377
Sterimol/B4: 6.98105	Sterimol/L: 15.9302

Surface and Volume Properties
Accessible surface: 628.698	Positive charged surface: 412.426	Negative charged surface: 216.273	Volume: 340
Hydrophobic surface: 512.719	Hydrophilic surface: 115.979

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01992986
IFLAB-ZINC02678704