MMsINC Database Search


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MMsINC code: MMs01141942

Type: Neutral
Formula: C₁₇H₂₃FN₂O₂S

SMILES:

S1CC(N(C(=O)C)C1c1cc(F)ccc1)C(=O)NCCCCC

InChI:

InChI=1/C17H23FN2O2S/c1-3-4-5-9-19-16(22)15-11-23-17(20(15)12(2)21)13-7-6-8-14(18)10-13/h6-8,10,15,17H,3-5,9,11H2,1-2H3,(H,19,22)/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2039 kcal/mol

Physical Properties
Molecular Weight: 338.447 g/mol	logS: -4.4808	SlogP: 3.1901	Reactive groups: 0

Topological Properties
Globularity: 0.0696596	Sterimol/B1: 3.92607	Sterimol/B2: 4.02853	Sterimol/B3: 4.68745
Sterimol/B4: 5.45109	Sterimol/L: 18.9258

Surface and Volume Properties
Accessible surface: 596.34	Positive charged surface: 377.691	Negative charged surface: 218.649	Volume: 323
Hydrophobic surface: 478.161	Hydrophilic surface: 118.179

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.