MMsINC Database Search


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MMsINC code: MMs00202263

Type: Ionized
Formula: C₁₆H₁₉ClN₃O₂S+

SMILES:

Clc1ccc(S(=O)(=O)N2CC[NH+](CC2)Cc2cccnc2)cc1

InChI:

InChI=1/C16H18ClN3O2S/c17-15-3-5-16(6-4-15)23(21,22)20-10-8-19(9-11-20)13-14-2-1-7-18-12-14/h1-7,12H,8-11,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1318 kcal/mol

Physical Properties
Molecular Weight: 352.866 g/mol	logS: -2.56483	SlogP: 1.0908	Reactive groups: 0

Topological Properties
Globularity: 0.177756	Sterimol/B1: 3.89515	Sterimol/B2: 4.43748	Sterimol/B3: 4.53029
Sterimol/B4: 6.51896	Sterimol/L: 14.0151

Surface and Volume Properties
Accessible surface: 548.658	Positive charged surface: 329.962	Negative charged surface: 218.696	Volume: 319.5
Hydrophobic surface: 450.977	Hydrophilic surface: 97.681

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00202262
ASINEX-ZINC00872154