MMsINC Database Search


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MMsINC code: MMs02716128

Type: Ionized
Formula: C₁₇H₁₉ClFN₂O₂S+

SMILES:

Clc1cc(S(=O)(=O)N2CC[NH+](CC2)Cc2ccccc2)ccc1F

InChI:

InChI=1/C17H18ClFN2O2S/c18-16-12-15(6-7-17(16)19)24(22,23)21-10-8-20(9-11-21)13-14-4-2-1-3-5-14/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)=64.1572 kcal/mol

Physical Properties
Molecular Weight: 369.868 g/mol	logS: -4.11795	SlogP: 1.8349	Reactive groups: 0

Topological Properties
Globularity: 0.171833	Sterimol/B1: 4.00033	Sterimol/B2: 4.40746	Sterimol/B3: 5.56867
Sterimol/B4: 5.70133	Sterimol/L: 14.4144

Surface and Volume Properties
Accessible surface: 564.391	Positive charged surface: 300.481	Negative charged surface: 263.91	Volume: 328
Hydrophobic surface: 479.702	Hydrophilic surface: 84.689

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:

MMs02716127
PUBCHEM-ZINC00630152