MMsINC Database Search


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MMsINC code: MMs01616666

Type: Neutral
Formula: C₂₀H₂₃FN₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1C)C(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C20H23FN2O3S/c1-15-5-8-17(20(24)22-14-16-6-9-18(21)10-7-16)13-19(15)27(25,26)23-11-3-2-4-12-23/h5-10,13H,2-4,11-12,14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9992 kcal/mol

Physical Properties
Molecular Weight: 390.479 g/mol	logS: -4.42207	SlogP: 3.50512	Reactive groups: 0

Topological Properties
Globularity: 0.0559154	Sterimol/B1: 2.50166	Sterimol/B2: 4.13762	Sterimol/B3: 4.14475
Sterimol/B4: 6.97202	Sterimol/L: 19.368

Surface and Volume Properties
Accessible surface: 631.762	Positive charged surface: 367.676	Negative charged surface: 264.086	Volume: 355.375
Hydrophobic surface: 535.508	Hydrophilic surface: 96.254

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.