MMsINC Database Search


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MMsINC code: MMs01446422

Type: Neutral
Formula: C₁₄H₁₀ClF₃N₂S

SMILES:

Clc1cc(NC(=S)Nc2ccc(F)c(F)c2F)ccc1C

InChI:

InChI=1/C14H10ClF3N2S/c1-7-2-3-8(6-9(7)15)19-14(21)20-11-5-4-10(16)12(17)13(11)18/h2-6H,1H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116 kcal/mol

Physical Properties
Molecular Weight: 330.761 g/mol	logS: -6.24839	SlogP: 4.87462	Reactive groups: 0

Topological Properties
Globularity: 0.0600776	Sterimol/B1: 2.54426	Sterimol/B2: 3.00821	Sterimol/B3: 3.91043
Sterimol/B4: 4.75448	Sterimol/L: 15.5865

Surface and Volume Properties
Accessible surface: 508.271	Positive charged surface: 219.705	Negative charged surface: 288.566	Volume: 262
Hydrophobic surface: 428.339	Hydrophilic surface: 79.932

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

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Ions/Tautomers related molecules: no related molecules available.