MMsINC Database Search


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MMsINC code: MMs02107936

Type: Neutral
Formula: C₁₅H₉F₂NOS

SMILES:

s1c(ccc1/C(=C\c1cc(F)ccc1F)/C#N)C(=O)C

InChI:

InChI=1/C15H9F2NOS/c1-9(19)14-4-5-15(20-14)11(8-18)6-10-7-12(16)2-3-13(10)17/h2-7H,1H3/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5619 kcal/mol

Physical Properties
Molecular Weight: 289.305 g/mol	logS: -4.88094	SlogP: 4.29308	Reactive groups: 0

Topological Properties
Globularity: 0.0282227	Sterimol/B1: 2.85023	Sterimol/B2: 3.1326	Sterimol/B3: 3.47561
Sterimol/B4: 5.5066	Sterimol/L: 15.7996

Surface and Volume Properties
Accessible surface: 492.772	Positive charged surface: 205.572	Negative charged surface: 287.199	Volume: 250.125
Hydrophobic surface: 397.32	Hydrophilic surface: 95.452

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.