MMsINC Database Search


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MMsINC code: MMs01523114

Type: Neutral
Formula: C₂₀H₂₁F₃N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1ccc(cc1)C)c1ccccc1C(F)(F)F

InChI:

InChI=1/C20H21F3N2O3S/c1-14-6-8-16(9-7-14)24-19(26)15-10-12-25(13-11-15)29(27,28)18-5-3-2-4-17(18)20(21,22)23/h2-9,15H,10-13H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2468 kcal/mol

Physical Properties
Molecular Weight: 426.459 g/mol	logS: -5.1342	SlogP: 4.36472	Reactive groups: 0

Topological Properties
Globularity: 0.0335581	Sterimol/B1: 3.29645	Sterimol/B2: 3.70956	Sterimol/B3: 4.32873
Sterimol/B4: 5.23782	Sterimol/L: 20.2049

Surface and Volume Properties
Accessible surface: 643.906	Positive charged surface: 339.877	Negative charged surface: 304.029	Volume: 361
Hydrophobic surface: 490.82	Hydrophilic surface: 153.086

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.