MMsINC Database Search


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MMsINC code: MMs03570210

Type: Neutral
Formula: C₁₂H₈ClFOS

SMILES:

Clc1ccc(cc1F)-c1sc(cc1)C(=O)C

InChI:

InChI=1/C12H8ClFOS/c1-7(15)11-4-5-12(16-11)8-2-3-9(13)10(14)6-8/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3468 kcal/mol

Physical Properties
Molecular Weight: 254.712 g/mol	logS: -4.92827	SlogP: 4.4102	Reactive groups: 0

Topological Properties
Globularity: 0.00595907	Sterimol/B1: 2.37489	Sterimol/B2: 2.37522	Sterimol/B3: 2.9242
Sterimol/B4: 5.24959	Sterimol/L: 14.9211

Surface and Volume Properties
Accessible surface: 436.553	Positive charged surface: 161.567	Negative charged surface: 274.985	Volume: 219.375
Hydrophobic surface: 395.953	Hydrophilic surface: 40.6

Pharmacophoric Properties
Hydrogen bond donors: 0	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.