MMsINC Database Search


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MMsINC code: MMs01456010

Type: Neutral
Formula: C₂₃H₂₁F₃N₂O₃S

SMILES:

S(=O)(=O)(NCCC(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1C(F)(F)F

InChI:

InChI=1/C23H21F3N2O3S/c24-23(25,26)19-13-7-8-14-20(19)32(30,31)27-16-15-21(29)28-22(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,22,27H,15-16H2,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.948 kcal/mol

Physical Properties
Molecular Weight: 462.492 g/mol	logS: -5.8697	SlogP: 4.6866	Reactive groups: 0

Topological Properties
Globularity: 0.117121	Sterimol/B1: 2.45013	Sterimol/B2: 4.09693	Sterimol/B3: 5.13866
Sterimol/B4: 8.99827	Sterimol/L: 16.6212

Surface and Volume Properties
Accessible surface: 703.838	Positive charged surface: 342.966	Negative charged surface: 360.871	Volume: 400.25
Hydrophobic surface: 534.86	Hydrophilic surface: 168.978

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.