MMsINC Database Search


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MMsINC code: MMs00048279

Type: Neutral
Formula: C₁₃H₈FNOS

SMILES:

s1c(ccc1CC#N)C(=O)c1ccccc1F

InChI:

InChI=1/C13H8FNOS/c14-11-4-2-1-3-10(11)13(16)12-6-5-9(17-12)7-8-15/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.712 kcal/mol

Physical Properties
Molecular Weight: 245.277 g/mol	logS: -4.12466	SlogP: 3.18425	Reactive groups: 0

Topological Properties
Globularity: 0.110202	Sterimol/B1: 2.35307	Sterimol/B2: 4.44361	Sterimol/B3: 4.47638
Sterimol/B4: 4.81436	Sterimol/L: 12.8521

Surface and Volume Properties
Accessible surface: 447.93	Positive charged surface: 209.608	Negative charged surface: 238.321	Volume: 216.625
Hydrophobic surface: 324.527	Hydrophilic surface: 123.403

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.