MMsINC Database Search


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MMsINC code: MMs01209727

Type: Neutral
Formula: C₁₃H₁₅FN₂O₂S

SMILES:

S1CC(=O)N(CCC(=O)NC)C1c1ccccc1F

InChI:

InChI=1/C13H15FN2O2S/c1-15-11(17)6-7-16-12(18)8-19-13(16)9-4-2-3-5-10(9)14/h2-5,13H,6-8H2,1H3,(H,15,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1685 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -2.79594	SlogP: 1.6313	Reactive groups: 0

Topological Properties
Globularity: 0.191858	Sterimol/B1: 3.353	Sterimol/B2: 4.33665	Sterimol/B3: 4.40122
Sterimol/B4: 6.61116	Sterimol/L: 12.7057

Surface and Volume Properties
Accessible surface: 473.747	Positive charged surface: 306.064	Negative charged surface: 167.682	Volume: 252.25
Hydrophobic surface: 349.323	Hydrophilic surface: 124.424

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.