MMsINC Database Search


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MMsINC code: MMs01653832

Type: Neutral
Formula: C₁₂H₁₄ClF₃N₂S₂

SMILES:

Clc1ccc(cc1NC(=S)NCCCSC)C(F)(F)F

InChI:

InChI=1/C12H14ClF3N2S2/c1-20-6-2-5-17-11(19)18-10-7-8(12(14,15)16)3-4-9(10)13/h3-4,7H,2,5-6H2,1H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.956 kcal/mol

Physical Properties
Molecular Weight: 342.837 g/mol	logS: -5.62932	SlogP: 4.7098	Reactive groups: 0

Topological Properties
Globularity: 0.023593	Sterimol/B1: 3.16996	Sterimol/B2: 3.17159	Sterimol/B3: 3.83687
Sterimol/B4: 6.13826	Sterimol/L: 17.5985

Surface and Volume Properties
Accessible surface: 551.608	Positive charged surface: 241.945	Negative charged surface: 309.662	Volume: 277.875
Hydrophobic surface: 330.221	Hydrophilic surface: 221.387

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.