MMsINC Database Search


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MMsINC code: MMs01077521

Type: Neutral
Formula: C₁₇H₁₇F₃N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(F)(F)F)C)c1ccc(cc1)C

InChI:

InChI=1/C17H17F3N2O3S/c1-12-7-9-13(10-8-12)26(24,25)22(2)11-16(23)21-15-6-4-3-5-14(15)17(18,19)20/h3-10H,11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1409 kcal/mol

Physical Properties
Molecular Weight: 386.394 g/mol	logS: -4.82534	SlogP: 3.58452	Reactive groups: 0

Topological Properties
Globularity: 0.194957	Sterimol/B1: 1.969	Sterimol/B2: 3.82173	Sterimol/B3: 4.52544
Sterimol/B4: 9.51594	Sterimol/L: 12.5808

Surface and Volume Properties
Accessible surface: 574.334	Positive charged surface: 294.773	Negative charged surface: 279.562	Volume: 323.875
Hydrophobic surface: 409.548	Hydrophilic surface: 164.786

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.