MMsINC Database Search


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MMsINC code: MMs01689001

Type: Neutral
Formula: C₁₆H₁₂ClF₃N₂O₂S

SMILES:

Clc1ccccc1SCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F

InChI:

InChI=1/C16H12ClF3N2O2S/c17-9-3-1-2-4-12(9)25-8-14(24)21-7-13(23)22-11-6-5-10(18)15(19)16(11)20/h1-6H,7-8H2,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5088 kcal/mol

Physical Properties
Molecular Weight: 388.797 g/mol	logS: -6.19451	SlogP: 3.6043	Reactive groups: 0

Topological Properties
Globularity: 0.00992133	Sterimol/B1: 2.49977	Sterimol/B2: 2.54347	Sterimol/B3: 2.93073
Sterimol/B4: 6.45949	Sterimol/L: 19.7686

Surface and Volume Properties
Accessible surface: 606.087	Positive charged surface: 276.357	Negative charged surface: 329.731	Volume: 308.25
Hydrophobic surface: 485.729	Hydrophilic surface: 120.358

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.