MMsINC Database Search


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MMsINC code: MMs01627795

Type: Neutral
Formula: C₂₀H₂₃FN₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(F)ccc1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C20H23FN2O3S/c1-14-11-15(2)19(16(3)12-14)27(25,26)23-9-7-22(8-10-23)20(24)17-5-4-6-18(21)13-17/h4-6,11-13H,7-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.34 kcal/mol

Physical Properties
Molecular Weight: 390.479 g/mol	logS: -4.3716	SlogP: 2.89766	Reactive groups: 0

Topological Properties
Globularity: 0.110664	Sterimol/B1: 2.49351	Sterimol/B2: 3.21249	Sterimol/B3: 6.17616
Sterimol/B4: 6.25917	Sterimol/L: 16.8749

Surface and Volume Properties
Accessible surface: 608.89	Positive charged surface: 351.551	Negative charged surface: 257.339	Volume: 353.5
Hydrophobic surface: 535.485	Hydrophilic surface: 73.405

Pharmacophoric Properties
Hydrogen bond donors: 0	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.