MMsINC Database Search


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MMsINC code: MMs02888295

Type: Neutral
Formula: C₂₅H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(CC(=O)N1CCc2c1cccc2)c1c2c(n(c1)Cc1ccc(F)cc1)cccc2

InChI:

InChI=1/C25H21FN2O3S/c26-20-11-9-18(10-12-20)15-27-16-24(21-6-2-4-8-23(21)27)32(30,31)17-25(29)28-14-13-19-5-1-3-7-22(19)28/h1-12,16H,13-15,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.598 kcal/mol

Physical Properties
Molecular Weight: 448.518 g/mol	logS: -5.84667	SlogP: 4.45807	Reactive groups: 0

Topological Properties
Globularity: 0.1839	Sterimol/B1: 3.48829	Sterimol/B2: 3.56204	Sterimol/B3: 6.6222
Sterimol/B4: 8.07168	Sterimol/L: 15.6267

Surface and Volume Properties
Accessible surface: 692.472	Positive charged surface: 365.162	Negative charged surface: 324.284	Volume: 404
Hydrophobic surface: 584.148	Hydrophilic surface: 108.324

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.