MMsINC Database Search


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MMsINC code: MMs01360767

Type: Neutral
Formula: C₂₁H₁₈ClF₃N₂O₄S

SMILES:

Clc1ccccc1CNC(=O)CN(S(=O)(=O)c1cc(ccc1)C(F)(F)F)Cc1occc1

InChI:

InChI=1/C21H18ClF3N2O4S/c22-19-9-2-1-5-15(19)12-26-20(28)14-27(13-17-7-4-10-31-17)32(29,30)18-8-3-6-16(11-18)21(23,24)25/h1-11H,12-14H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3678 kcal/mol

Physical Properties
Molecular Weight: 486.898 g/mol	logS: -6.54922	SlogP: 5.3034	Reactive groups: 0

Topological Properties
Globularity: 0.0790294	Sterimol/B1: 3.49716	Sterimol/B2: 4.78124	Sterimol/B3: 6.42319
Sterimol/B4: 7.78491	Sterimol/L: 16.5366

Surface and Volume Properties
Accessible surface: 676.897	Positive charged surface: 281.926	Negative charged surface: 394.972	Volume: 395.75
Hydrophobic surface: 500.523	Hydrophilic surface: 176.374

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.