MMsINC Database Search


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MMsINC code: MMs00635749

Type: Neutral
Formula: C₁₄H₁₀ClF₃N₂S

SMILES:

Clc1cc(NC(=S)Nc2ccccc2C(F)(F)F)ccc1

InChI:

InChI=1/C14H10ClF3N2S/c15-9-4-3-5-10(8-9)19-13(21)20-12-7-2-1-6-11(12)14(16,17)18/h1-8H,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.264 kcal/mol

Physical Properties
Molecular Weight: 330.761 g/mol	logS: -6.25953	SlogP: 5.4792	Reactive groups: 0

Topological Properties
Globularity: 0.0841169	Sterimol/B1: 3.02241	Sterimol/B2: 3.16912	Sterimol/B3: 4.74068
Sterimol/B4: 5.85191	Sterimol/L: 14.3375

Surface and Volume Properties
Accessible surface: 506.787	Positive charged surface: 186.783	Negative charged surface: 320.003	Volume: 264.375
Hydrophobic surface: 347.084	Hydrophilic surface: 159.703

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.