MMsINC Database Search


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MMsINC code: MMs00375757

Type: Ionized
Formula: C₁₄H₁₇N₂O₃S+

SMILES:

S(=O)(=O)([O-])CCc1[n+](cccc1)CC[n+]1ccccc1

InChI:

InChI=1/C14H17N2O3S/c17-20(18,19)13-7-14-6-2-5-10-16(14)12-11-15-8-3-1-4-9-15/h1-6,8-10H,7,11-13H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2604 kcal/mol

Physical Properties
Molecular Weight: 293.367 g/mol	logS: -0.6822	SlogP: 0.58227	Reactive groups: 0

Topological Properties
Globularity: 0.077031	Sterimol/B1: 3.17706	Sterimol/B2: 3.51961	Sterimol/B3: 4.71429
Sterimol/B4: 6.16236	Sterimol/L: 14.1829

Surface and Volume Properties
Accessible surface: 490.371	Positive charged surface: 294.812	Negative charged surface: 195.559	Volume: 270.875
Hydrophobic surface: 353.982	Hydrophilic surface: 136.389

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 2
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:

MMs00375756
ASINEX-ZINC04832789