MMsINC Database Search


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MMsINC code: MMs00261926

Type: Neutral
Formula: C₁₅H₁₅FN₂OS

SMILES:

S(CCC)C=1NC(=O)CC(C=1C#N)c1ccc(F)cc1

InChI:

InChI=1/C15H15FN2OS/c1-2-7-20-15-13(9-17)12(8-14(19)18-15)10-3-5-11(16)6-4-10/h3-6,12H,2,7-8H2,1H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1366 kcal/mol

Physical Properties
Molecular Weight: 290.362 g/mol	logS: -4.32793	SlogP: 3.30758	Reactive groups: 0

Topological Properties
Globularity: 0.132821	Sterimol/B1: 3.85514	Sterimol/B2: 4.71131	Sterimol/B3: 4.99853
Sterimol/B4: 5.43903	Sterimol/L: 15.0241

Surface and Volume Properties
Accessible surface: 513.987	Positive charged surface: 272.552	Negative charged surface: 241.435	Volume: 267.25
Hydrophobic surface: 347.277	Hydrophilic surface: 166.71

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.