MMsINC Database Search


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MMsINC code: MMs00396625

Type: Ionized
Formula: C₁₈H₂₂ClN₂O₂S+

SMILES:

Clc1cc(S(=O)(=O)N2CC[NH+](CC2)Cc2ccccc2)c(cc1)C

InChI:

InChI=1/C18H21ClN2O2S/c1-15-7-8-17(19)13-18(15)24(22,23)21-11-9-20(10-12-21)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3264 kcal/mol

Physical Properties
Molecular Weight: 365.905 g/mol	logS: -3.98344	SlogP: 2.00422	Reactive groups: 0

Topological Properties
Globularity: 0.172393	Sterimol/B1: 2.55175	Sterimol/B2: 3.0291	Sterimol/B3: 6.55763
Sterimol/B4: 7.01769	Sterimol/L: 14.6306

Surface and Volume Properties
Accessible surface: 594.635	Positive charged surface: 329.864	Negative charged surface: 264.771	Volume: 342.875
Hydrophobic surface: 516.113	Hydrophilic surface: 78.522

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00396624
ASINEX-ZINC04892955