MMsINC Database Search


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MMsINC code: MMs01631753

Type: Neutral
Formula: C₁₇H₁₅F₃N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccccc1F)c1c(F)cccc1F

InChI:

InChI=1/C17H15F3N2O3S/c18-13-5-2-1-4-12(13)17(23)21-8-10-22(11-9-21)26(24,25)16-14(19)6-3-7-15(16)20/h1-7H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4127 kcal/mol

Physical Properties
Molecular Weight: 384.378 g/mol	logS: -4.1667	SlogP: 2.2506	Reactive groups: 0

Topological Properties
Globularity: 0.116541	Sterimol/B1: 3.48155	Sterimol/B2: 3.70807	Sterimol/B3: 5.23696
Sterimol/B4: 5.70885	Sterimol/L: 15.3578

Surface and Volume Properties
Accessible surface: 556.896	Positive charged surface: 292.232	Negative charged surface: 264.664	Volume: 312.25
Hydrophobic surface: 475.528	Hydrophilic surface: 81.368

Pharmacophoric Properties
Hydrogen bond donors: 0	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.