MMsINC Database Search


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MMsINC code: MMs01503813

Type: Neutral
Formula: C₂₀H₁₆ClFN₂O₆S

SMILES:

Clc1ccc(cc1S(=O)(=O)Nc1ccc(F)cc1)C(OCC(=O)NCc1occc1)=O

InChI:

InChI=1/C20H16ClFN2O6S/c21-17-8-3-13(20(26)30-12-19(25)23-11-16-2-1-9-29-16)10-18(17)31(27,28)24-15-6-4-14(22)5-7-15/h1-10,24H,11-12H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4835 kcal/mol

Physical Properties
Molecular Weight: 466.873 g/mol	logS: -6.14976	SlogP: 3.6125	Reactive groups: 0

Topological Properties
Globularity: 0.0534827	Sterimol/B1: 3.76021	Sterimol/B2: 4.78146	Sterimol/B3: 5.34151
Sterimol/B4: 5.84962	Sterimol/L: 19.6282

Surface and Volume Properties
Accessible surface: 709.406	Positive charged surface: 336.597	Negative charged surface: 372.809	Volume: 381.375
Hydrophobic surface: 523.443	Hydrophilic surface: 185.963

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.