MMsINC Database Search


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MMsINC code: MMs01175697

Type: Neutral
Formula: C₁₇H₂₃FN₂O₂S

SMILES:

S1CC(N(C(=O)CC)C1c1cc(F)ccc1)C(=O)NCCCC

InChI:

InChI=1/C17H23FN2O2S/c1-3-5-9-19-16(22)14-11-23-17(20(14)15(21)4-2)12-7-6-8-13(18)10-12/h6-8,10,14,17H,3-5,9,11H2,1-2H3,(H,19,22)/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6024 kcal/mol

Physical Properties
Molecular Weight: 338.447 g/mol	logS: -4.16735	SlogP: 3.1901	Reactive groups: 0

Topological Properties
Globularity: 0.10767	Sterimol/B1: 3.94058	Sterimol/B2: 4.62394	Sterimol/B3: 5.33034
Sterimol/B4: 5.68756	Sterimol/L: 17.7671

Surface and Volume Properties
Accessible surface: 600.157	Positive charged surface: 381.633	Negative charged surface: 218.524	Volume: 322.625
Hydrophobic surface: 467.924	Hydrophilic surface: 132.233

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

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.