MMsINC Database Search


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MMsINC code: MMs00043004

Type: Neutral
Formula: C₉H₈FNO₂S

SMILES:

S(=O)(=O)(Cc1ccc(F)cc1)CC#N

InChI:

InChI=1/C9H8FNO2S/c10-9-3-1-8(2-4-9)7-14(12,13)6-5-11/h1-4H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5329 kcal/mol

Physical Properties
Molecular Weight: 213.232 g/mol	logS: -2.14196	SlogP: 1.53048	Reactive groups: 0

Topological Properties
Globularity: 0.0899306	Sterimol/B1: 2.42175	Sterimol/B2: 2.75966	Sterimol/B3: 3.78353
Sterimol/B4: 4.81789	Sterimol/L: 13.3722

Surface and Volume Properties
Accessible surface: 389.284	Positive charged surface: 189.561	Negative charged surface: 199.724	Volume: 178.875
Hydrophobic surface: 255.974	Hydrophilic surface: 133.31

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.