MMsINC Database Search


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MMsINC code: MMs00242317

Type: Neutral
Formula: C₁₇H₁₇F₃N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(O)(CC1)c1cccnc1)c1ccccc1C(F)(F)F

InChI:

InChI=1/C17H17F3N2O3S/c18-17(19,20)14-5-1-2-6-15(14)26(24,25)22-10-7-16(23,8-11-22)13-4-3-9-21-12-13/h1-6,9,12,23H,7-8,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1563 kcal/mol

Physical Properties
Molecular Weight: 386.394 g/mol	logS: -3.21459	SlogP: 3.3957	Reactive groups: 0

Topological Properties
Globularity: 0.084952	Sterimol/B1: 2.53875	Sterimol/B2: 3.21704	Sterimol/B3: 4.06686
Sterimol/B4: 7.22517	Sterimol/L: 15.6852

Surface and Volume Properties
Accessible surface: 529.775	Positive charged surface: 279.775	Negative charged surface: 250	Volume: 316
Hydrophobic surface: 361.882	Hydrophilic surface: 167.893

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.