MMsINC Database Search


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MMsINC code: MMs00883760

Type: Neutral
Formula: C₂₀H₂₃FN₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cc(ccc1C)C)c1ccc(F)cc1

InChI:

InChI=1/C20H23FN2O3S/c1-14-3-4-15(2)19(13-14)22-20(24)16-9-11-23(12-10-16)27(25,26)18-7-5-17(21)6-8-18/h3-8,13,16H,9-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2323 kcal/mol

Physical Properties
Molecular Weight: 390.479 g/mol	logS: -4.5331	SlogP: 3.48194	Reactive groups: 0

Topological Properties
Globularity: 0.0462451	Sterimol/B1: 2.03049	Sterimol/B2: 3.57431	Sterimol/B3: 4.13473
Sterimol/B4: 7.37337	Sterimol/L: 19.3264

Surface and Volume Properties
Accessible surface: 642.805	Positive charged surface: 372.252	Negative charged surface: 270.553	Volume: 357
Hydrophobic surface: 566.706	Hydrophilic surface: 76.099

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.