MMsINC Database Search


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MMsINC code: MMs01631761

Type: Neutral
Formula: C₁₇H₁₅F₃N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(F)ccc1)c1c(F)cccc1F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9972 kcal/mol

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

Topological Properties
Globularity: 0.115753	Sterimol/B1: 3.44599	Sterimol/B2: 3.69679	Sterimol/B3: 5.00215
Sterimol/B4: 5.73345	Sterimol/L: 15.3673

Surface and Volume Properties
Accessible surface: 561.863	Positive charged surface: 292.815	Negative charged surface: 269.049	Volume: 309.375
Hydrophobic surface: 478.586	Hydrophilic surface: 83.277

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.