MMsINC Database Search


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MMsINC code: MMs01632322

Type: Neutral
Formula: C₁₂H₉F₂NOS

SMILES:

s1cc(cc1)CC(=O)Nc1cc(F)c(F)cc1

InChI:

InChI=1/C12H9F2NOS/c13-10-2-1-9(6-11(10)14)15-12(16)5-8-3-4-17-7-8/h1-4,6-7H,5H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9802 kcal/mol

Physical Properties
Molecular Weight: 253.272 g/mol	logS: -3.66005	SlogP: 3.20747	Reactive groups: 0

Topological Properties
Globularity: 0.0795919	Sterimol/B1: 3.17992	Sterimol/B2: 3.18297	Sterimol/B3: 3.90662
Sterimol/B4: 4.69231	Sterimol/L: 13.8877

Surface and Volume Properties
Accessible surface: 444.95	Positive charged surface: 205.266	Negative charged surface: 239.684	Volume: 214.625
Hydrophobic surface: 406.771	Hydrophilic surface: 38.179

Pharmacophoric Properties
Hydrogen bond donors: 1	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.