MMsINC Database Search


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MMsINC code: MMs01360688

Type: Neutral
Formula: C₂₀H₁₅ClF₄N₂O₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(Cc1occc1)CC(=O)Nc1ccc(F)cc1)C(F)(F)F

InChI:

InChI=1/C20H15ClF4N2O4S/c21-17-8-3-13(20(23,24)25)10-18(17)32(29,30)27(11-16-2-1-9-31-16)12-19(28)26-15-6-4-14(22)5-7-15/h1-10H,11-12H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8304 kcal/mol

Physical Properties
Molecular Weight: 490.861 g/mol	logS: -6.90016	SlogP: 5.4984	Reactive groups: 0

Topological Properties
Globularity: 0.140171	Sterimol/B1: 3.2732	Sterimol/B2: 3.89568	Sterimol/B3: 5.08851
Sterimol/B4: 11.0241	Sterimol/L: 15.0828

Surface and Volume Properties
Accessible surface: 656.148	Positive charged surface: 266.508	Negative charged surface: 389.64	Volume: 376.375
Hydrophobic surface: 466.395	Hydrophilic surface: 189.753

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.