MMsINC Database Search


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MMsINC code: MMs00078151

Type: Ionized
Formula: C₁₅H₁₈FN₂O₂S₂+

SMILES:

s1cccc1C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1

InChI:

InChI=1/C15H17FN2O2S2/c16-13-3-5-15(6-4-13)22(19,20)18-9-7-17(8-10-18)12-14-2-1-11-21-14/h1-6,11H,7-10,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8143 kcal/mol

Physical Properties
Molecular Weight: 341.451 g/mol	logS: -3.19033	SlogP: 1.243	Reactive groups: 0

Topological Properties
Globularity: 0.187332	Sterimol/B1: 3.81398	Sterimol/B2: 4.00181	Sterimol/B3: 4.31985
Sterimol/B4: 6.11864	Sterimol/L: 13.7881

Surface and Volume Properties
Accessible surface: 533.368	Positive charged surface: 291.561	Negative charged surface: 241.807	Volume: 301.875
Hydrophobic surface: 451.548	Hydrophilic surface: 81.82

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

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Parent related molecule:

MMs00078150
ASINEX-ZINC00120014