MMsINC Database Search


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MMsINC code: MMs02721075

Type: Neutral
Formula: C₂₀H₁₅ClF₂N₂O₄S

SMILES:

Clc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3OC(F)F)cc2)cc1

InChI:

InChI=1/C20H15ClF2N2O4S/c21-13-5-7-15(8-6-13)25-30(27,28)16-11-9-14(10-12-16)24-19(26)17-3-1-2-4-18(17)29-20(22)23/h1-12,20,25H,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3354 kcal/mol

Physical Properties
Molecular Weight: 452.865 g/mol	logS: -5.88525	SlogP: 5.4144	Reactive groups: 0

Topological Properties
Globularity: 0.0537115	Sterimol/B1: 3.28411	Sterimol/B2: 3.62865	Sterimol/B3: 4.19645
Sterimol/B4: 8.18521	Sterimol/L: 17.0019

Surface and Volume Properties
Accessible surface: 665.857	Positive charged surface: 296.986	Negative charged surface: 368.871	Volume: 364.75
Hydrophobic surface: 472.44	Hydrophilic surface: 193.417

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.