MMsINC Database Search


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MMsINC code: MMs01687293

Type: Ionized
Formula: C₁₉H₂₂N₃OS+

SMILES:

S(CC[NH+](CC=1NC(=O)c2c(N=1)cccc2)C)c1ccc(cc1)C

InChI:

InChI=1/C19H21N3OS/c1-14-7-9-15(10-8-14)24-12-11-22(2)13-18-20-17-6-4-3-5-16(17)19(23)21-18/h3-10H,11-13H2,1-2H3,(H,20,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8122 kcal/mol

Physical Properties
Molecular Weight: 340.471 g/mol	logS: -5.35461	SlogP: 2.07542	Reactive groups: 0

Topological Properties
Globularity: 0.0322255	Sterimol/B1: 2.86805	Sterimol/B2: 3.89163	Sterimol/B3: 4.3075
Sterimol/B4: 6.42217	Sterimol/L: 18.7835

Surface and Volume Properties
Accessible surface: 639.484	Positive charged surface: 406.48	Negative charged surface: 233.004	Volume: 340.25
Hydrophobic surface: 496.155	Hydrophilic surface: 143.329

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

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Parent related molecule:

MMs01687292
ENAMINE-ZINC06625466