MMsINC Database Search


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MMsINC code: MMs01342730

Type: Neutral
Formula: C₂₀H₁₄ClF₃N₂O₃S₂

SMILES:

Clc1cc(F)ccc1NC(=O)c1ccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)cc1

InChI:

InChI=1/C20H14ClF3N2O3S2/c21-17-11-13(22)3-10-18(17)25-19(27)12-1-8-16(9-2-12)31(28,29)26-14-4-6-15(7-5-14)30-20(23)24/h1-11,20,26H,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5466 kcal/mol

Physical Properties
Molecular Weight: 486.922 g/mol	logS: -7.15125	SlogP: 6.2668	Reactive groups: 0

Topological Properties
Globularity: 0.0739356	Sterimol/B1: 2.85704	Sterimol/B2: 5.71973	Sterimol/B3: 5.91687
Sterimol/B4: 6.09519	Sterimol/L: 18.6147

Surface and Volume Properties
Accessible surface: 682.75	Positive charged surface: 266.243	Negative charged surface: 416.507	Volume: 381
Hydrophobic surface: 458.469	Hydrophilic surface: 224.281

Pharmacophoric Properties
Hydrogen bond donors: 2	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.