MMsINC Database Search


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MMsINC code: MMs01502710

Type: Neutral
Formula: C₁₉H₁₉F₃N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C19H19F3N2O4S/c1-13-5-6-14(11-17(13)29(26,27)24-7-9-28-10-8-24)18(25)23-16-4-2-3-15(12-16)19(20,21)22/h2-6,11-12H,7-10H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.16 kcal/mol

Physical Properties
Molecular Weight: 428.431 g/mol	logS: -4.77693	SlogP: 3.59852	Reactive groups: 0

Topological Properties
Globularity: 0.0273775	Sterimol/B1: 2.56227	Sterimol/B2: 3.13234	Sterimol/B3: 4.04504
Sterimol/B4: 7.30767	Sterimol/L: 19.4222

Surface and Volume Properties
Accessible surface: 626.891	Positive charged surface: 324.488	Negative charged surface: 302.403	Volume: 354
Hydrophobic surface: 421.217	Hydrophilic surface: 205.674

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.