MMsINC Database Search


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MMsINC code: MMs00252683

Type: Neutral
Formula: C₂₁H₂₃F₃N₄O₂S

SMILES:

S(=O)(=O)(N1CCC(n2nnc3cc(ccc23)C(F)(F)F)CC1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C21H23F3N4O2S/c1-13-10-14(2)20(15(3)11-13)31(29,30)27-8-6-17(7-9-27)28-19-5-4-16(21(22,23)24)12-18(19)25-26-28/h4-5,10-12,17H,6-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.951 kcal/mol

Physical Properties
Molecular Weight: 452.501 g/mol	logS: -5.16236	SlogP: 4.80816	Reactive groups: 0

Topological Properties
Globularity: 0.124991	Sterimol/B1: 2.1809	Sterimol/B2: 4.64761	Sterimol/B3: 4.86134
Sterimol/B4: 8.08783	Sterimol/L: 17.1577

Surface and Volume Properties
Accessible surface: 655.838	Positive charged surface: 324.264	Negative charged surface: 331.574	Volume: 386.375
Hydrophobic surface: 452.059	Hydrophilic surface: 203.779

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.