MMsINC Database Search


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MMsINC code: MMs00605365

Type: Neutral
Formula: C₁₄H₁₂ClFN₂S

SMILES:

Clc1ccccc1CNC(=S)Nc1ccc(F)cc1

InChI:

InChI=1/C14H12ClFN2S/c15-13-4-2-1-3-10(13)9-17-14(19)18-12-7-5-11(16)6-8-12/h1-8H,9H2,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2418 kcal/mol

Physical Properties
Molecular Weight: 294.781 g/mol	logS: -5.442	SlogP: 4.2321	Reactive groups: 0

Topological Properties
Globularity: 0.0527885	Sterimol/B1: 2.64031	Sterimol/B2: 3.27404	Sterimol/B3: 3.96396
Sterimol/B4: 5.44397	Sterimol/L: 16.523

Surface and Volume Properties
Accessible surface: 512.17	Positive charged surface: 235.256	Negative charged surface: 276.914	Volume: 260.25
Hydrophobic surface: 424.285	Hydrophilic surface: 87.885

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.