MMsINC Database Search


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MMsINC code: MMs02133429

Type: Neutral
Formula: C₈H₆ClF₃N₂S

SMILES:

Clc1cc(ccc1NC(=S)N)C(F)(F)F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9006 kcal/mol

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

Topological Properties
Globularity: 0.0407754	Sterimol/B1: 2.39005	Sterimol/B2: 2.78113	Sterimol/B3: 3.90789
Sterimol/B4: 6.16781	Sterimol/L: 11.8061

Surface and Volume Properties
Accessible surface: 396.565	Positive charged surface: 128.212	Negative charged surface: 268.353	Volume: 186.75
Hydrophobic surface: 150.475	Hydrophilic surface: 246.09

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.