MMsINC Database Search


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MMsINC code: MMs01663324

Type: Neutral
Formula: C₁₈H₁₅FN₂O₃S

SMILES:

S(CCC(OCC(=O)Nc1cc(ccc1)C#N)=O)c1ccc(F)cc1

InChI:

InChI=1/C18H15FN2O3S/c19-14-4-6-16(7-5-14)25-9-8-18(23)24-12-17(22)21-15-3-1-2-13(10-15)11-20/h1-7,10H,8-9,12H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3472 kcal/mol

Physical Properties
Molecular Weight: 358.393 g/mol	logS: -5.33871	SlogP: 3.36148	Reactive groups: 1

Topological Properties
Globularity: 0.00940877	Sterimol/B1: 2.42898	Sterimol/B2: 3.00883	Sterimol/B3: 3.42529
Sterimol/B4: 6.50366	Sterimol/L: 21.3188

Surface and Volume Properties
Accessible surface: 633.67	Positive charged surface: 334.733	Negative charged surface: 298.936	Volume: 323.5
Hydrophobic surface: 434.949	Hydrophilic surface: 198.721

Pharmacophoric Properties
Hydrogen bond donors: 1	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.