MMsINC Database Search


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MMsINC code: MMs00622130

Type: Neutral
Formula: C₁₀H₁₀ClF₃N₂S

SMILES:

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

InChI:

InChI=1/C10H10ClF3N2S/c1-2-15-9(17)16-6-3-4-8(11)7(5-6)10(12,13)14/h3-5H,2H2,1H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9488 kcal/mol

Physical Properties
Molecular Weight: 282.717 g/mol	logS: -4.76288	SlogP: 3.9766	Reactive groups: 0

Topological Properties
Globularity: 0.0355166	Sterimol/B1: 2.70985	Sterimol/B2: 3.13796	Sterimol/B3: 3.67962
Sterimol/B4: 4.89154	Sterimol/L: 14.5578

Surface and Volume Properties
Accessible surface: 455.528	Positive charged surface: 198.106	Negative charged surface: 257.423	Volume: 222.625
Hydrophobic surface: 249.876	Hydrophilic surface: 205.652

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.