MMsINC Database Search


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MMsINC code: MMs01274456

Type: Neutral
Formula: C₁₄H₉ClF₄N₂S

SMILES:

Clc1cc(NC(=S)Nc2ccc(cc2)C(F)(F)F)ccc1F

InChI:

InChI=1/C14H9ClF4N2S/c15-11-7-10(5-6-12(11)16)21-13(22)20-9-3-1-8(2-4-9)14(17,18)19/h1-7H,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.964 kcal/mol

Physical Properties
Molecular Weight: 348.751 g/mol	logS: -6.55451	SlogP: 5.6183	Reactive groups: 0

Topological Properties
Globularity: 0.0522836	Sterimol/B1: 3.00817	Sterimol/B2: 3.07996	Sterimol/B3: 3.77148
Sterimol/B4: 5.6583	Sterimol/L: 15.7987

Surface and Volume Properties
Accessible surface: 516.917	Positive charged surface: 183.294	Negative charged surface: 333.623	Volume: 264.75
Hydrophobic surface: 334.157	Hydrophilic surface: 182.76

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.