MMsINC Database Search


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MMsINC code: MMs02523421

Type: Neutral
Formula: C₁₇H₁₇F₃N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(O)(CC1)c1cccnc1)c1cc(ccc1)C(F)(F)F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4648 kcal/mol

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

Topological Properties
Globularity: 0.0661547	Sterimol/B1: 2.49452	Sterimol/B2: 2.64967	Sterimol/B3: 5.27916
Sterimol/B4: 6.05329	Sterimol/L: 17.3818

Surface and Volume Properties
Accessible surface: 560.782	Positive charged surface: 284.807	Negative charged surface: 275.974	Volume: 317
Hydrophobic surface: 362.33	Hydrophilic surface: 198.452

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.