MMsINC Database Search


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MMsINC code: MMs03963209

Type: Ionized
Formula: C₁₇H₂₂N₃OS+

SMILES:

s1cccc1C(=O)Nc1ccc(N2CC[NH+](CC2)CC)cc1

InChI:

InChI=1/C17H21N3OS/c1-2-19-9-11-20(12-10-19)15-7-5-14(6-8-15)18-17(21)16-4-3-13-22-16/h3-8,13H,2,9-12H2,1H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3084 kcal/mol

Physical Properties
Molecular Weight: 316.449 g/mol	logS: -3.4385	SlogP: 1.7252	Reactive groups: 0

Topological Properties
Globularity: 0.0229868	Sterimol/B1: 3.06795	Sterimol/B2: 3.25142	Sterimol/B3: 3.60007
Sterimol/B4: 4.48852	Sterimol/L: 20.3629

Surface and Volume Properties
Accessible surface: 585.728	Positive charged surface: 377.279	Negative charged surface: 208.45	Volume: 314.875
Hydrophobic surface: 485.625	Hydrophilic surface: 100.103

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

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Parent related molecule:

MMs03963208
VITASM-ZINC04739883