MMsINC Database Search


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MMsINC code: MMs00073486

Type: Neutral
Formula: C₁₅H₉ClF₃NOS

SMILES:

ClCC(=O)N1c2cc(ccc2Sc2c1cccc2)C(F)(F)F

InChI:

InChI=1/C15H9ClF3NOS/c16-8-14(21)20-10-3-1-2-4-12(10)22-13-6-5-9(7-11(13)20)15(17,18)19/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.792 kcal/mol

Physical Properties
Molecular Weight: 343.756 g/mol	logS: -5.73072	SlogP: 5.385	Reactive groups: 1

Topological Properties
Globularity: 0.0470229	Sterimol/B1: 2.70299	Sterimol/B2: 4.4472	Sterimol/B3: 4.70544
Sterimol/B4: 5.94715	Sterimol/L: 13.6142

Surface and Volume Properties
Accessible surface: 490.799	Positive charged surface: 162.388	Negative charged surface: 328.411	Volume: 262
Hydrophobic surface: 259.11	Hydrophilic surface: 231.689

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.