MMsINC Database Search


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MMsINC code: MMs00343298

Type: Ionized
Formula: C₁₅H₁₉N₂O₂S+

SMILES:

s1cccc1C(=O)NCC[NH2+]Cc1cc(OC)ccc1

InChI:

InChI=1/C15H18N2O2S/c1-19-13-5-2-4-12(10-13)11-16-7-8-17-15(18)14-6-3-9-20-14/h2-6,9-10,16H,7-8,11H2,1H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7108 kcal/mol

Physical Properties
Molecular Weight: 291.395 g/mol	logS: -2.89851	SlogP: 1.5165	Reactive groups: 0

Topological Properties
Globularity: 0.0248784	Sterimol/B1: 2.47484	Sterimol/B2: 2.92296	Sterimol/B3: 3.6602
Sterimol/B4: 5.82727	Sterimol/L: 19.1385

Surface and Volume Properties
Accessible surface: 569.703	Positive charged surface: 368.32	Negative charged surface: 201.384	Volume: 289.125
Hydrophobic surface: 484.751	Hydrophilic surface: 84.952

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00343297
ASINEX-ZINC04498084