MMsINC Database Search


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MMsINC code: MMs02173911

Type: Neutral
Formula: C₂₀H₁₂ClF₃OS

SMILES:

Clc1ccc(cc1)C(=O)\C=C\c1sc(C(F)(F)F)c(c1)-c1ccccc1

InChI:

InChI=1/C20H12ClF3OS/c21-15-8-6-14(7-9-15)18(25)11-10-16-12-17(13-4-2-1-3-5-13)19(26-16)20(22,23)24/h1-12H/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7534 kcal/mol

Physical Properties
Molecular Weight: 392.828 g/mol	logS: -8.14032	SlogP: 7.2949	Reactive groups: 1

Topological Properties
Globularity: 0.0172045	Sterimol/B1: 2.90906	Sterimol/B2: 2.99291	Sterimol/B3: 3.36091
Sterimol/B4: 5.83772	Sterimol/L: 19.8866

Surface and Volume Properties
Accessible surface: 597.111	Positive charged surface: 204.686	Negative charged surface: 392.425	Volume: 329.625
Hydrophobic surface: 477.723	Hydrophilic surface: 119.388

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.