MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01278181

Type: Neutral
Formula: C₂₀H₁₆ClFN₂O₆S

SMILES:

Clc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3occc3)cc2)ccc1F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0268 kcal/mol

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

Topological Properties
Globularity: 0.0415293	Sterimol/B1: 2.42147	Sterimol/B2: 2.56114	Sterimol/B3: 6.36963
Sterimol/B4: 7.74914	Sterimol/L: 22.6052

Surface and Volume Properties
Accessible surface: 731.621	Positive charged surface: 330.882	Negative charged surface: 400.739	Volume: 380.875
Hydrophobic surface: 546.917	Hydrophilic surface: 184.704

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.