MMsINC Database Search


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MMsINC code: MMs01373435

Type: Neutral
Formula: C₁₈H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(NC(C(C)C)C(=O)NCc1ccccc1F)c1ccccc1

InChI:

InChI=1/C18H21FN2O3S/c1-13(2)17(21-25(23,24)15-9-4-3-5-10-15)18(22)20-12-14-8-6-7-11-16(14)19/h3-11,13,17,21H,12H2,1-2H3,(H,20,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5069 kcal/mol

Physical Properties
Molecular Weight: 364.441 g/mol	logS: -4.18906	SlogP: 2.7114	Reactive groups: 0

Topological Properties
Globularity: 0.119515	Sterimol/B1: 2.94956	Sterimol/B2: 3.6109	Sterimol/B3: 5.31976
Sterimol/B4: 6.18319	Sterimol/L: 16.651

Surface and Volume Properties
Accessible surface: 582.428	Positive charged surface: 311.736	Negative charged surface: 270.692	Volume: 332.75
Hydrophobic surface: 442.927	Hydrophilic surface: 139.501

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.