MMsINC Database Search


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MMsINC code: MMs02713062

Type: Neutral
Formula: C₁₃H₉ClF₃N₃S

SMILES:

Clc1ccc(nc1)NC(=S)Nc1ccccc1C(F)(F)F

InChI:

InChI=1/C13H9ClF3N3S/c14-8-5-6-11(18-7-8)20-12(21)19-10-4-2-1-3-9(10)13(15,16)17/h1-7H,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.729 kcal/mol

Physical Properties
Molecular Weight: 331.749 g/mol	logS: -5.31265	SlogP: 4.8742	Reactive groups: 0

Topological Properties
Globularity: 0.0350384	Sterimol/B1: 2.84199	Sterimol/B2: 2.97755	Sterimol/B3: 3.13248
Sterimol/B4: 5.80237	Sterimol/L: 15.3935

Surface and Volume Properties
Accessible surface: 498.675	Positive charged surface: 200.295	Negative charged surface: 298.38	Volume: 258.125
Hydrophobic surface: 326.19	Hydrophilic surface: 172.485

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.