MMsINC Database Search


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MMsINC code: MMs00165077

Type: Neutral
Formula: C₂₀H₂₁F₃N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cc(ccc1)C(F)(F)F)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3003 kcal/mol

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

Topological Properties
Globularity: 0.134812	Sterimol/B1: 2.01986	Sterimol/B2: 4.00324	Sterimol/B3: 4.365
Sterimol/B4: 9.3984	Sterimol/L: 15.6376

Surface and Volume Properties
Accessible surface: 655.669	Positive charged surface: 331.866	Negative charged surface: 323.803	Volume: 363
Hydrophobic surface: 462.463	Hydrophilic surface: 193.206

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.