MMsINC Database Search


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MMsINC code: MMs00841845

Type: Neutral
Formula: C₁₆H₂₃FN₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(C(=O)NCCC(C)C)c(F)cc1

InChI:

InChI=1/C16H23FN2O3S/c1-12(2)7-8-18-16(20)14-11-13(5-6-15(14)17)23(21,22)19-9-3-4-10-19/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2362 kcal/mol

Physical Properties
Molecular Weight: 342.435 g/mol	logS: -3.85135	SlogP: 2.3861	Reactive groups: 0

Topological Properties
Globularity: 0.0759864	Sterimol/B1: 2.14845	Sterimol/B2: 4.34842	Sterimol/B3: 5.65854
Sterimol/B4: 6.50931	Sterimol/L: 15.6818

Surface and Volume Properties
Accessible surface: 594.644	Positive charged surface: 387.438	Negative charged surface: 207.206	Volume: 314.625
Hydrophobic surface: 455.779	Hydrophilic surface: 138.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.