MMsINC Database Search


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MMsINC code: MMs00635674

Type: Neutral
Formula: C₁₄H₁₂ClFN₂S

SMILES:

Clc1cc(C)c(NC(=S)Nc2cc(F)ccc2)cc1

InChI:

InChI=1/C14H12ClFN2S/c1-9-7-10(15)5-6-13(9)18-14(19)17-12-4-2-3-11(16)8-12/h2-8H,1H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.161 kcal/mol

Physical Properties
Molecular Weight: 294.781 g/mol	logS: -5.65843	SlogP: 4.59642	Reactive groups: 0

Topological Properties
Globularity: 0.0802826	Sterimol/B1: 2.1217	Sterimol/B2: 3.3011	Sterimol/B3: 4.0808
Sterimol/B4: 6.6126	Sterimol/L: 15.4256

Surface and Volume Properties
Accessible surface: 500.388	Positive charged surface: 230.064	Negative charged surface: 270.324	Volume: 257.875
Hydrophobic surface: 427.406	Hydrophilic surface: 72.982

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.