MMsINC Database Search


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MMsINC code: MMs01674324

Type: Neutral
Formula: C₁₇H₁₇F₃N₂O₃S

SMILES:

S(=O)(=O)(NCC(=O)NC(C)c1ccccc1)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C17H17F3N2O3S/c1-12(13-6-3-2-4-7-13)22-16(23)11-21-26(24,25)15-9-5-8-14(10-15)17(18,19)20/h2-10,12,21H,11H2,1H3,(H,22,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8356 kcal/mol

Physical Properties
Molecular Weight: 386.394 g/mol	logS: -4.54709	SlogP: 3.2681	Reactive groups: 0

Topological Properties
Globularity: 0.0862113	Sterimol/B1: 2.72586	Sterimol/B2: 3.23302	Sterimol/B3: 5.22495
Sterimol/B4: 7.19871	Sterimol/L: 15.2497

Surface and Volume Properties
Accessible surface: 621.889	Positive charged surface: 274.557	Negative charged surface: 347.332	Volume: 323
Hydrophobic surface: 375.535	Hydrophilic surface: 246.354

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.