MMsINC Database Search


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MMsINC code: MMs02646061

Type: Neutral
Formula: C₁₇H₂₃FN₂O₂S

SMILES:

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

InChI:

InChI=1/C17H23FN2O2S/c1-4-15(21)20-14(16(22)19-9-11(2)3)10-23-17(20)12-6-5-7-13(18)8-12/h5-8,11,14,17H,4,9-10H2,1-3H3,(H,19,22)/t14-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8321 kcal/mol

Physical Properties
Molecular Weight: 338.447 g/mol	logS: -3.8539	SlogP: 3.046	Reactive groups: 0

Topological Properties
Globularity: 0.110124	Sterimol/B1: 2.09672	Sterimol/B2: 4.09988	Sterimol/B3: 4.98936
Sterimol/B4: 8.10631	Sterimol/L: 16.3936

Surface and Volume Properties
Accessible surface: 587.467	Positive charged surface: 358.941	Negative charged surface: 228.526	Volume: 325
Hydrophobic surface: 443.023	Hydrophilic surface: 144.444

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.