MMsINC Database Search


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MMsINC code: MMs00020072

Type: Neutral
Formula: C₈H₆ClF₃N₂S

SMILES:

Clc1ccc(NC(=S)N)cc1C(F)(F)F

InChI:

InChI=1/C8H6ClF3N2S/c9-6-2-1-4(14-7(13)15)3-5(6)8(10,11)12/h1-3H,(H3,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2527 kcal/mol

Physical Properties
Molecular Weight: 254.663 g/mol	logS: -4.36009	SlogP: 3.3258	Reactive groups: 0

Topological Properties
Globularity: 0.0443549	Sterimol/B1: 2.097	Sterimol/B2: 3.11756	Sterimol/B3: 3.99419
Sterimol/B4: 5.33912	Sterimol/L: 11.7636

Surface and Volume Properties
Accessible surface: 394.3	Positive charged surface: 138.553	Negative charged surface: 255.748	Volume: 184.625
Hydrophobic surface: 148.122	Hydrophilic surface: 246.178

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.